Daily Papers

Automated computational analysis of the vast chemical space is critical for numerous fields of research such as drug discovery and material science. Representation learning techniques have recently been employed with the primary objective of generating compact and informative numerical expressions of complex data. One approach to efficiently learn molecular representations is processing string-based notations of chemicals via natural language processing (NLP) algorithms. Majority of the methods proposed so far utilize SMILES notations for this purpose; however, SMILES is associated with numerous problems related to validity and robustness, which may prevent the model from effectively uncovering the knowledge hidden in the data. In this study, we propose SELFormer, a transformer architecture-based chemical language model that utilizes a 100% valid, compact and expressive notation, SELFIES, as input, in order to learn flexible and high-quality molecular representations. SELFormer is pre-trained on two million drug-like compounds and fine-tuned for diverse molecular property prediction tasks. Our performance evaluation has revealed that, SELFormer outperforms all competing methods, including graph learning-based approaches and SMILES-based chemical language models, on predicting aqueous solubility of molecules and adverse drug reactions. We also visualized molecular representations learned by SELFormer via dimensionality reduction, which indicated that even the pre-trained model can discriminate molecules with differing structural properties. We shared SELFormer as a programmatic tool, together with its datasets and pre-trained models. Overall, our research demonstrates the benefit of using the SELFIES notations in the context of chemical language modeling and opens up new possibilities for the design and discovery of novel drug candidates with desired features.

Aligning molecular sequence representations (e.g., SMILES notations) with textual descriptions is critical for applications spanning drug discovery, materials design, and automated chemical literature analysis. Existing methodologies typically treat molecular captioning (molecule-to-text) and text-based molecular design (text-to-molecule) as separate tasks, relying on supervised fine-tuning or contrastive learning pipelines. These approaches face three key limitations: (i) conventional metrics like BLEU prioritize linguistic fluency over chemical accuracy, (ii) training datasets frequently contain chemically ambiguous narratives with incomplete specifications, and (iii) independent optimization of generation directions leads to bidirectional inconsistency. To address these issues, we propose RTMol, a bidirectional alignment framework that unifies molecular captioning and text-to-SMILES generation through self-supervised round-trip learning. The framework introduces novel round-trip evaluation metrics and enables unsupervised training for molecular captioning without requiring paired molecule-text corpora. Experiments demonstrate that RTMol enhances bidirectional alignment performance by up to 47% across various LLMs, establishing an effective paradigm for joint molecule-text understanding and generation.

With the emergence of diffusion models as the frontline of generative models, many researchers have proposed molecule generation techniques using conditional diffusion models. However, due to the fundamental nature of a molecule, which carries highly entangled correlations within a small number of atoms and bonds, it becomes difficult for a model to connect raw data with the conditions when the conditions become more complex as natural language. To address this, here we present a novel latent diffusion model dubbed LDMol, which enables a natural text-conditioned molecule generation. Specifically, LDMol is composed of three building blocks: a molecule encoder that produces a chemically informative feature space, a natural language-conditioned latent diffusion model using a Diffusion Transformer (DiT), and an autoregressive decoder for molecule re. In particular, recognizing that multiple SMILES notations can represent the same molecule, we employ a contrastive learning strategy to extract the chemical informative feature space. LDMol not only beats the existing baselines on the text-to-molecule generation benchmark but is also capable of zero-shot inference with unseen scenarios. Furthermore, we show that LDMol can be applied to downstream tasks such as molecule-to-text retrieval and text-driven molecule editing, demonstrating its versatility as a diffusion model.

Organic Solar Cells are a promising technology for solving the clean energy crisis in the world. However, generating candidate chemical compounds for solar cells is a time-consuming process requiring thousands of hours of laboratory analysis. For a solar cell, the most important property is the power conversion efficiency which is dependent on the highest occupied molecular orbitals (HOMO) values of the donor molecules. Recently, machine learning techniques have proved to be very useful in building predictive models for HOMO values of donor structures of Organic Photovoltaic Cells (OPVs). Since experimental datasets are limited in size, current machine learning models are trained on data derived from calculations based on density functional theory (DFT). Molecular line notations such as SMILES or InChI are popular input representations for describing the molecular structure of donor molecules. The two types of line representations encode different information, such as SMILES defines the bond types while InChi defines protonation. In this work, we present an ensemble deep neural network architecture, called SINet, which harnesses both the SMILES and InChI molecular representations to predict HOMO values and leverage the potential of transfer learning from a sizeable DFT-computed dataset- Harvard CEP to build more robust predictive models for relatively smaller HOPV datasets. Harvard CEP dataset contains molecular structures and properties for 2.3 million candidate donor structures for OPV while HOPV contains DFT-computed and experimental values of 350 and 243 molecules respectively. Our results demonstrate significant performance improvement from the use of transfer learning and leveraging both molecular representations.

The application of language models (LMs) to molecular structure generation using line notations such as SMILES and SELFIES has been well-established in the field of cheminformatics. However, extending these models to generate 3D molecular structures presents significant challenges. Two primary obstacles emerge: (1) the difficulty in designing a 3D line notation that ensures SE(3)-invariant atomic coordinates, and (2) the non-trivial task of tokenizing continuous coordinates for use in LMs, which inherently require discrete inputs. To address these challenges, we propose Mol-StrucTok, a novel method for tokenizing 3D molecular structures. Our approach comprises two key innovations: (1) We design a line notation for 3D molecules by extracting local atomic coordinates in a spherical coordinate system. This notation builds upon existing 2D line notations and remains agnostic to their specific forms, ensuring compatibility with various molecular representation schemes. (2) We employ a Vector Quantized Variational Autoencoder (VQ-VAE) to tokenize these coordinates, treating them as generation descriptors. To further enhance the representation, we incorporate neighborhood bond lengths and bond angles as understanding descriptors. Leveraging this tokenization framework, we train a GPT-2 style model for 3D molecular generation tasks. Results demonstrate strong performance with significantly faster generation speeds and competitive chemical stability compared to previous methods. Further, by integrating our learned discrete representations into Graphormer model for property prediction on QM9 dataset, Mol-StrucTok reveals consistent improvements across various molecular properties, underscoring the versatility and robustness of our approach.

Therapeutic peptides have emerged as a pivotal modality in modern drug discovery, occupying a chemically and topologically rich space. While accurate prediction of their physicochemical properties is essential for accelerating peptide development, existing molecular language models rely on representations that fail to capture this complexity. Atom-level SMILES notation generates long token sequences and obscures cyclic topology, whereas amino-acid-level representations cannot encode the diverse chemical modifications central to modern peptide design. To bridge this representational gap, the Hierarchical Editing Language for Macromolecules (HELM) offers a unified framework enabling precise description of both monomer composition and connectivity, making it a promising foundation for peptide language modeling. Here, we propose HELM-BERT, the first encoder-based peptide language model trained on HELM notation. Based on DeBERTa, HELM-BERT is specifically designed to capture hierarchical dependencies within HELM sequences. The model is pre-trained on a curated corpus of 39,079 chemically diverse peptides spanning linear and cyclic structures. HELM-BERT significantly outperforms state-of-the-art SMILES-based language models in downstream tasks, including cyclic peptide membrane permeability prediction and peptide-protein interaction prediction. These results demonstrate that HELM's explicit monomer- and topology-aware representations offer substantial data-efficiency advantages for modeling therapeutic peptides, bridging a long-standing gap between small-molecule and protein language models.

Generative models have demonstrated substantial promise in Natural Language Processing (NLP) and have found application in designing molecules, as seen in General Pretrained Transformer (GPT) models. In our efforts to develop such a tool for exploring the organic chemical space in search of potentially electro-active compounds, we present "LLamol", a single novel generative transformer model based on the LLama 2 architecture, which was trained on a 13M superset of organic compounds drawn from diverse public sources. To allow for a maximum flexibility in usage and robustness in view of potentially incomplete data, we introduce "Stochastic Context Learning" as a new training procedure. We demonstrate that the resulting model adeptly handles single- and multi-conditional organic molecule generation with up to four conditions, yet more are possible. The model generates valid molecular structures in SMILES notation while flexibly incorporating three numerical and/or one token sequence into the generative process, just as requested. The generated compounds are very satisfactory in all scenarios tested. In detail, we showcase the model's capability to utilize token sequences for conditioning, either individually or in combination with numerical properties, making LLamol a potent tool for de novo molecule design, easily expandable with new properties.

Large language models (LLMs) have established great success in the general domain of natural language processing. Their emerging task generalization and free-form dialogue capabilities can greatly help to design Chemical General Intelligence (CGI) to assist real-world research in chemistry. However, the existence of specialized language and knowledge in the field of chemistry, such as the highly informative SMILES notation, hinders the performance of general-domain LLMs in chemistry. To this end, we develop ChemDFM, the first LLM towards CGI. ChemDFM-13B is trained on 34B tokens from chemical literature, textbooks, and instructions as well as various data from the general domain. Therefore, it can store, understand, and reason over chemical knowledge and languages while still possessing advanced free-form language comprehension capabilities. Extensive quantitative evaluation shows that ChemDFM can significantly outperform the representative open-sourced LLMs. Moreover, ChemDFM can also surpass GPT-4 on a great portion of chemical tasks, despite the significant size difference. Further qualitative evaluations demonstrate the efficiency and effectiveness of ChemDFM in real-world research scenarios. We will open-source the ChemDFM model soon.

Existing visual parsers for molecule diagrams translate pixel-based raster images such as PNGs to chemical structure representations (e.g., SMILES). However, PDFs created by word processors including LaTeX and Word provide explicit locations and shapes for characters, lines, and polygons. We extract symbols from born-digital PDF molecule images and then apply simple graph transformations to capture both visual and chemical structure in editable ChemDraw files (CDXML). Our fast ( PDF rightarrow visual graph rightarrow chemical graph ) pipeline does not require GPUs, Optical Character Recognition (OCR) or vectorization. We evaluate on standard benchmarks using SMILES strings, along with a novel evaluation that provides graph-based metrics and error compilation using LgEval. The geometric information in born-digital PDFs produces a highly accurate parser, motivating generating training data for visual parsers that recognize from raster images, with extracted graphics, visual structure, and chemical structure as annotations. To do this we render SMILES strings in Indigo, parse molecule structure, and then validate recognized structure to select correct files.

Complex chemical structures, like drugs, are usually defined by SMILES strings as a sequence of molecules and bonds. These SMILES strings are used in different complex machine learning-based drug-related research and representation works. Escaping from complex representation, in this work, we pose a single question: What if we treat drug SMILES as conventional sentences and engage in text classification for drug classification? Our experiments affirm the possibility with very competitive scores. The study explores the notion of viewing each atom and bond as sentence components, employing basic NLP methods to categorize drug types, proving that complex problems can also be solved with simpler perspectives. The data and code are available here: https://github.com/azminewasi/Drug-Classification-NLP.

The simplified molecular-input line-entry system (SMILES) is the most popular representation of chemical compounds. Therefore, many SMILES-based molecular property prediction models have been developed. In particular, transformer-based models show promising performance because the model utilizes a massive chemical dataset for self-supervised learning. However, there is no transformer-based model to overcome the inherent limitations of SMILES, which result from the generation process of SMILES. In this study, we grammatically parsed SMILES to obtain connectivity between substructures and their type, which is called the grammatical knowledge of SMILES. First, we pretrained the transformers with substructural tokens, which were parsed from SMILES. Then, we used the training strategy 'same compound model' to better understand SMILES grammar. In addition, we injected knowledge of connectivity and type into the transformer with knowledge adapters. As a result, our representation model outperformed previous compound representations for the prediction of molecular properties. Finally, we analyzed the attention of the transformer model and adapters, demonstrating that the proposed model understands the grammar of SMILES.

Large language models (LLMs) are increasingly recognized as powerful tools for scientific discovery, particularly in molecular science. A fundamental requirement for these models is the ability to accurately understand molecular structures, commonly encoded in the SMILES representation. However, current LLMs struggle to interpret SMILES, even failing to carry out basic tasks such as counting molecular rings. To address this limitation, we introduce CLEANMOL, a novel framework that formulates SMILES parsing into a suite of clean and deterministic tasks explicitly designed to promote graph-level molecular comprehension. These tasks span from subgraph matching to global graph matching, providing structured supervision aligned with molecular structural properties. We construct a molecular pretraining dataset with adaptive difficulty scoring and pre-train open-source LLMs on these tasks. Our results show that CLEANMOL not only enhances structural comprehension but also achieves the best or competes with the baseline on the Mol-Instructions benchmark.

Traditional molecular string representations, such as SMILES, often pose challenges for AI-driven molecular design due to their non-sequential depiction of molecular substructures. To address this issue, we introduce Sequential Attachment-based Fragment Embedding (SAFE), a novel line notation for chemical structures. SAFE reimagines SMILES strings as an unordered sequence of interconnected fragment blocks while maintaining full compatibility with existing SMILES parsers. It streamlines complex generative tasks, including scaffold decoration, fragment linking, polymer generation, and scaffold hopping, while facilitating autoregressive generation for fragment-constrained design, thereby eliminating the need for intricate decoding or graph-based models. We demonstrate the effectiveness of SAFE by training an 87-million-parameter GPT2-like model on a dataset containing 1.1 billion SAFE representations. Through extensive experimentation, we show that our SAFE-GPT model exhibits versatile and robust optimization performance. SAFE opens up new avenues for the rapid exploration of chemical space under various constraints, promising breakthroughs in AI-driven molecular design.

In drug-discovery-related tasks such as virtual screening, machine learning is emerging as a promising way to predict molecular properties. Conventionally, molecular fingerprints (numerical representations of molecules) are calculated through rule-based algorithms that map molecules to a sparse discrete space. However, these algorithms perform poorly for shallow prediction models or small datasets. To address this issue, we present SMILES Transformer. Inspired by Transformer and pre-trained language models from natural language processing, SMILES Transformer learns molecular fingerprints through unsupervised pre-training of the sequence-to-sequence language model using a huge corpus of SMILES, a text representation system for molecules. We performed benchmarks on 10 datasets against existing fingerprints and graph-based methods and demonstrated the superiority of the proposed algorithms in small-data settings where pre-training facilitated good generalization. Moreover, we define a novel metric to concurrently measure model accuracy and data efficiency.

AI-driven discovery can greatly reduce design time and enhance new therapeutics' effectiveness. Models using simulators explore broad design spaces but risk violating implicit constraints due to a lack of experimental priors. For example, in a new analysis we performed on a diverse set of models on the GuacaMol benchmark using supervised classifiers, over 60\% of molecules proposed had high probability of being mutagenic. In this work, we introduce \ourdataset, a dataset of priors for design problems extracted from literature describing compounds used in lab settings. It is constructed with LLM pipelines for discovering therapeutic entities in relevant paragraphs and summarizing information in concise fair-use facts. \ourdataset~ consists of 32.3 million pairs of natural language facts, and appropriate entity representations (i.e. SMILES or refseq IDs). To demonstrate the potential of the data, we train LLM, CLIP, and LLava architectures to reason jointly about text and design targets and evaluate on tasks from the Therapeutic Data Commons (TDC). \ourdataset~is highly effective for creating models with strong priors: in supervised prediction problems that use our data as pretraining, our best models with 15M learnable parameters outperform larger 2B TxGemma on both regression and classification TDC tasks, and perform comparably to 9B models on average. Models built with \ourdataset~can be used as constraints while optimizing for novel molecules in GuacaMol, resulting in proposals that are safer and nearly as effective. We release our dataset at https://huggingface.co/datasets/medexanon/Medex{huggingface.co/datasets/medexanon/Medex}, and will provide expanded versions as available literature grows.

Molecular property prediction has gained significant attention due to its transformative potential in multiple scientific disciplines. Conventionally, a molecule graph can be represented either as a graph-structured data or a SMILES text. Recently, the rapid development of Large Language Models (LLMs) has revolutionized the field of NLP. Although it is natural to utilize LLMs to assist in understanding molecules represented by SMILES, the exploration of how LLMs will impact molecular property prediction is still in its early stage. In this work, we advance towards this objective through two perspectives: zero/few-shot molecular classification, and using the new explanations generated by LLMs as representations of molecules. To be specific, we first prompt LLMs to do in-context molecular classification and evaluate their performance. After that, we employ LLMs to generate semantically enriched explanations for the original SMILES and then leverage that to fine-tune a small-scale LM model for multiple downstream tasks. The experimental results highlight the superiority of text explanations as molecular representations across multiple benchmark datasets, and confirm the immense potential of LLMs in molecular property prediction tasks. Codes are available at https://github.com/ChnQ/LLM4Mol.

There has been an increasing research interest in developing specialized dialogue systems that can offer mental health support. However, gathering large-scale and real-life multi-turn conversations for mental health support poses challenges due to the sensitivity of personal information, as well as the time and cost involved. To address these issues, we introduce the SMILE approach, an inclusive language expansion technique that employs ChatGPT to extend public single-turn dialogues into multi-turn ones. Our research first presents a preliminary exploratory study that validates the effectiveness of the SMILE approach. Furthermore, we conduct a comprehensive and systematic contrastive analysis of datasets generated with and without the SMILE approach, demonstrating that the SMILE method results in a large-scale, diverse, and close-to-real-life multi-turn mental health support conversation corpus, including dialog topics, lexical and semantic features. Finally, we use the collected corpus (SMILECHAT) to develop a more effective dialogue system that offers emotional support and constructive suggestions in multi-turn conversations for mental health support.

Traditional OCR systems (OCR-1.0) are increasingly unable to meet people's usage due to the growing demand for intelligent processing of man-made optical characters. In this paper, we collectively refer to all artificial optical signals (e.g., plain texts, math/molecular formulas, tables, charts, sheet music, and even geometric shapes) as "characters" and propose the General OCR Theory along with an excellent model, namely GOT, to promote the arrival of OCR-2.0. The GOT, with 580M parameters, is a unified, elegant, and end-to-end model, consisting of a high-compression encoder and a long-contexts decoder. As an OCR-2.0 model, GOT can handle all the above "characters" under various OCR tasks. On the input side, the model supports commonly used scene- and document-style images in slice and whole-page styles. On the output side, GOT can generate plain or formatted results (markdown/tikz/smiles/kern) via an easy prompt. Besides, the model enjoys interactive OCR features, i.e., region-level recognition guided by coordinates or colors. Furthermore, we also adapt dynamic resolution and multi-page OCR technologies to GOT for better practicality. In experiments, we provide sufficient results to prove the superiority of our model.

Language models demonstrate fundamental abilities in syntax, semantics, and reasoning, though their performance often depends significantly on the inputs they process. This study introduces TSIS (Simplified TSID) and its variants:TSISD (TSIS with Depth-First Search), TSISO (TSIS in Order), and TSISR (TSIS in Random), as integral components of the t-SMILES framework. These additions complete the framework's design, providing diverse approaches to molecular representation. Through comprehensive analysis and experiments employing deep generative models, including GPT, diffusion models, and reinforcement learning, the findings reveal that the hierarchical structure of t-SMILES is more straightforward to parse than initially anticipated. Furthermore, t-SMILES consistently outperforms other linear representations such as SMILES, SELFIES, and SAFE, demonstrating superior convergence speed and enhanced generalization capabilities.

Understanding sentences that contain mathematical expressions in text form poses significant challenges. To address this, the importance of converting these expressions into formula images has been highlighted. For instance, the expression ``x equals minus b plus or minus the square root of b squared minus four a c, all over two a'' is more readily comprehensible when displayed as an image x = -b pm sqrt{b^2 - 4ac}{2a}. To develop a text-to-image conversion system, we can break down the process into text-to-LaTeX and LaTeX-to-image conversions, with the latter being managed with by existing various LaTeX engines. However, the former approach has been notably hindered by the severe scarcity of text-to-LaTeX paired data, presenting a significant challenge in the field.In this context, we introduce MathBridge, the first extensive dataset for translating mathematical spoken English into LaTeX, which aims to establish a robust baseline for future research in text-to-LaTeX translation. MathBridge comprises approximately 23 million LaTeX formulas paired with corresponding spoken English expressions. Through comprehensive evaluations, including fine-tuning and testing with data, we discovered that MathBridge significantly enhances pre-trained language models' capabilities for text-to-LaTeX translation. Specifically, for the T5-large model, the sacreBLEU score increased from 4.77 to 46.8, demonstrating substantial enhancement. Our findings indicate the necessity for a new metric specifically for text-to-LaTeX conversion evaluation.

Generative pre-trained Transformer (GPT) has demonstrates its great success in natural language processing and related techniques have been adapted into molecular modeling. Considering that text is the most important record for scientific discovery, in this paper, we propose MolXPT, a unified language model of text and molecules pre-trained on SMILES (a sequence representation of molecules) wrapped by text. Briefly, we detect the molecule names in each sequence and replace them to the corresponding SMILES. In this way, the SMILES could leverage the information from surrounding text, and vice versa. The above wrapped sequences, text sequences from PubMed and SMILES sequences from PubChem are all fed into a language model for pre-training. Experimental results demonstrate that MolXPT outperforms strong baselines of molecular property prediction on MoleculeNet, performs comparably to the best model in text-molecule translation while using less than half of its parameters, and enables zero-shot molecular generation without finetuning.

Knowledge of mixtures' phase equilibria is crucial in nature and technical chemistry. Phase equilibria calculations of mixtures require activity coefficients. However, experimental data on activity coefficients is often limited due to high cost of experiments. For an accurate and efficient prediction of activity coefficients, machine learning approaches have been recently developed. However, current machine learning approaches still extrapolate poorly for activity coefficients of unknown molecules. In this work, we introduce the SMILES-to-Properties-Transformer (SPT), a natural language processing network to predict binary limiting activity coefficients from SMILES codes. To overcome the limitations of available experimental data, we initially train our network on a large dataset of synthetic data sampled from COSMO-RS (10 Million data points) and then fine-tune the model on experimental data (20 870 data points). This training strategy enables SPT to accurately predict limiting activity coefficients even for unknown molecules, cutting the mean prediction error in half compared to state-of-the-art models for activity coefficient predictions such as COSMO-RS, UNIFAC, and improving on recent machine learning approaches.

Smiles and laughs detection systems have attracted a lot of attention in the past decade contributing to the improvement of human-agent interaction systems. But very few considered these expressions as distinct, although no prior work clearly proves them to belong to the same category or not. In this work, we present a deep learning-based multimodal smile and laugh classification system, considering them as two different entities. We compare the use of audio and vision-based models as well as a fusion approach. We show that, as expected, the fusion leads to a better generalization on unseen data. We also present an in-depth analysis of the behavior of these models on the smiles and laughs intensity levels. The analyses on the intensity levels show that the relationship between smiles and laughs might not be as simple as a binary one or even grouping them in a single category, and so, a more complex approach should be taken when dealing with them. We also tackle the problem of limited resources by showing that transfer learning allows the models to improve the detection of confusing intensity levels.

Handwritten mathematical expression recognition (HMER) is a challenging task that has many potential applications. Recent methods for HMER have achieved outstanding performance with an encoder-decoder architecture. However, these methods adhere to the paradigm that the prediction is made "from one character to another", which inevitably yields prediction errors due to the complicated structures of mathematical expressions or crabbed handwritings. In this paper, we propose a simple and efficient method for HMER, which is the first to incorporate syntax information into an encoder-decoder network. Specifically, we present a set of grammar rules for converting the LaTeX markup sequence of each expression into a parsing tree; then, we model the markup sequence prediction as a tree traverse process with a deep neural network. In this way, the proposed method can effectively describe the syntax context of expressions, alleviating the structure prediction errors of HMER. Experiments on three benchmark datasets demonstrate that our method achieves better recognition performance than prior arts. To further validate the effectiveness of our method, we create a large-scale dataset consisting of 100k handwritten mathematical expression images acquired from ten thousand writers. The source code, new dataset, and pre-trained models of this work will be publicly available.

Recent advances in molecular foundation models have shown impressive performance in molecular property prediction and de novo molecular design, with promising applications in areas such as drug discovery and reaction prediction. Nevertheless, most existing approaches rely exclusively on SMILES representations and overlook both experimental spectra and 3D structural information-two indispensable sources for capturing molecular behavior in real-world scenarios. This limitation reduces their effectiveness in tasks where stereochemistry, spatial conformation, and experimental validation are critical. To overcome these challenges, we propose MolSpectLLM, a molecular foundation model pretrained on Qwen2.5-7B that unifies experimental spectroscopy with molecular 3D structure. By explicitly modeling molecular spectra, MolSpectLLM achieves state-of-the-art performance on spectrum-related tasks, with an average accuracy of 0.53 across NMR, IR, and MS benchmarks. MolSpectLLM also shows strong performance on the spectra analysis task, obtaining 15.5% sequence accuracy and 41.7% token accuracy on Spectra-to-SMILES, substantially outperforming large general-purpose LLMs. More importantly, MolSpectLLM not only achieves strong performance on molecular elucidation tasks, but also generates accurate 3D molecular structures directly from SMILES or spectral inputs, bridging spectral analysis, molecular elucidation, and molecular design. Code are available at https://github.com/Eurekashen/MolSpectLLM{https://github.com/Eurekashen/MolSpectLLM}.

Writing mathematical notation requires substantial effort, diverting cognitive resources from conceptual understanding to documentation mechanics, significantly impacting individuals with fine motor disabilities (FMDs). Current limits of speech-based math technologies rely on precise dictation of math symbols and unintuitive command-based interfaces. We present a novel voice-powered math workspace, applying neuroscience insights to create an intuitive problem-solving environment. To minimize cognitive load, we leverage large language models with our novel context engine to support natural language interaction. Ultimately, we enable fluid mathematical engagement for individuals with FMDs -- freed from mechanical constraints.

Handwritten Mathematical Expression Recognition (HMER) remains a persistent challenge in Optical Character Recognition (OCR) due to the inherent freedom of symbol layout and variability in handwriting styles. Prior methods have faced performance bottlenecks, proposing isolated architectural modifications that are difficult to integrate coherently into a unified framework. Meanwhile, recent advances in pretrained vision-language models (VLMs) have demonstrated strong cross-task generalization, offering a promising foundation for developing unified solutions. In this paper, we introduce Uni-MuMER, which fully fine-tunes a VLM for the HMER task without modifying its architecture, effectively injecting domain-specific knowledge into a generalist framework. Our method integrates three data-driven tasks: Tree-Aware Chain-of-Thought (Tree-CoT) for structured spatial reasoning, Error-Driven Learning (EDL) for reducing confusion among visually similar characters, and Symbol Counting (SC) for improving recognition consistency in long expressions. Experiments on the CROHME and HME100K datasets show that Uni-MuMER achieves new state-of-the-art performance, surpassing the best lightweight specialized model SSAN by 16.31% and the top-performing VLM Gemini2.5-flash by 24.42% in the zero-shot setting. Our datasets, models, and code are open-sourced at: https://github.com/BFlameSwift/Uni-MuMER

Handwritten Mathematical Expression Recognition (HMER) has wide applications in human-machine interaction scenarios, such as digitized education and automated offices. Recently, sequence-based models with encoder-decoder architectures have been commonly adopted to address this task by directly predicting LaTeX sequences of expression images. However, these methods only implicitly learn the syntax rules provided by LaTeX, which may fail to describe the position and hierarchical relationship between symbols due to complex structural relations and diverse handwriting styles. To overcome this challenge, we propose a position forest transformer (PosFormer) for HMER, which jointly optimizes two tasks: expression recognition and position recognition, to explicitly enable position-aware symbol feature representation learning. Specifically, we first design a position forest that models the mathematical expression as a forest structure and parses the relative position relationships between symbols. Without requiring extra annotations, each symbol is assigned a position identifier in the forest to denote its relative spatial position. Second, we propose an implicit attention correction module to accurately capture attention for HMER in the sequence-based decoder architecture. Extensive experiments validate the superiority of PosFormer, which consistently outperforms the state-of-the-art methods 2.03%/1.22%/2.00%, 1.83%, and 4.62% gains on the single-line CROHME 2014/2016/2019, multi-line M2E, and complex MNE datasets, respectively, with no additional latency or computational cost. Code is available at https://github.com/SJTU-DeepVisionLab/PosFormer.

Text-based foundation models have become an important part of scientific discovery, with molecular foundation models accelerating advancements in material science and molecular design.However, existing models are constrained by closed-vocabulary tokenizers that capture only a fraction of molecular space. In this work, we systematically evaluate 34 tokenizers, including 19 chemistry-specific ones, and reveal significant gaps in their coverage of the SMILES molecular representation. To assess the impact of tokenizer choice, we introduce n-gram language models as a low-cost proxy and validate their effectiveness by pretraining and finetuning 18 RoBERTa-style encoders for molecular property prediction. To overcome the limitations of existing tokenizers, we propose two new tokenizers -- Smirk and Smirk-GPE -- with full coverage of the OpenSMILES specification. The proposed tokenizers systematically integrate nuclear, electronic, and geometric degrees of freedom; facilitating applications in pharmacology, agriculture, biology, and energy storage. Our results highlight the need for open-vocabulary modeling and chemically diverse benchmarks in cheminformatics.

The discovery of novel materials and functional molecules can help to solve some of society's most urgent challenges, ranging from efficient energy harvesting and storage to uncovering novel pharmaceutical drug candidates. Traditionally matter engineering -- generally denoted as inverse design -- was based massively on human intuition and high-throughput virtual screening. The last few years have seen the emergence of significant interest in computer-inspired designs based on evolutionary or deep learning methods. The major challenge here is that the standard strings molecular representation SMILES shows substantial weaknesses in that task because large fractions of strings do not correspond to valid molecules. Here, we solve this problem at a fundamental level and introduce SELFIES (SELF-referencIng Embedded Strings), a string-based representation of molecules which is 100\% robust. Every SELFIES string corresponds to a valid molecule, and SELFIES can represent every molecule. SELFIES can be directly applied in arbitrary machine learning models without the adaptation of the models; each of the generated molecule candidates is valid. In our experiments, the model's internal memory stores two orders of magnitude more diverse molecules than a similar test with SMILES. Furthermore, as all molecules are valid, it allows for explanation and interpretation of the internal working of the generative models.

The lack of automatic evaluation metrics tailored for SignWriting presents a significant obstacle in developing effective transcription and translation models for signed languages. This paper introduces a comprehensive suite of evaluation metrics specifically designed for SignWriting, including adaptations of standard metrics such as BLEU and chrF, the application of CLIPScore to SignWriting images, and a novel symbol distance metric unique to our approach. We address the distinct challenges of evaluating single signs versus continuous signing and provide qualitative demonstrations of metric efficacy through score distribution analyses and nearest-neighbor searches within the SignBank corpus. Our findings reveal the strengths and limitations of each metric, offering valuable insights for future advancements using SignWriting. This work contributes essential tools for evaluating SignWriting models, facilitating progress in the field of sign language processing. Our code is available at https://github.com/sign-language-processing/signwriting-evaluation.

Formula recognition presents significant challenges due to the complicated structure and varied notation of mathematical expressions. Despite continuous advancements in formula recognition models, the evaluation metrics employed by these models, such as BLEU and Edit Distance, still exhibit notable limitations. They overlook the fact that the same formula has diverse representations and is highly sensitive to the distribution of training data, thereby causing the unfairness in formula recognition evaluation. To this end, we propose a Character Detection Matching (CDM) metric, ensuring the evaluation objectivity by designing a image-level rather than LaTex-level metric score. Specifically, CDM renders both the model-predicted LaTeX and the ground-truth LaTeX formulas into image-formatted formulas, then employs visual feature extraction and localization techniques for precise character-level matching, incorporating spatial position information. Such a spatially-aware and character-matching method offers a more accurate and equitable evaluation compared with previous BLEU and Edit Distance metrics that rely solely on text-based character matching. Experimentally, we evaluated various formula recognition models using CDM, BLEU, and ExpRate metrics. Their results demonstrate that the CDM aligns more closely with human evaluation standards and provides a fairer comparison across different models by eliminating discrepancies caused by diverse formula representations.

The objective of this paper is to develop a functional system for translating spoken languages into sign languages, referred to as Spoken2Sign translation. The Spoken2Sign task is orthogonal and complementary to traditional sign language to spoken language (Sign2Spoken) translation. To enable Spoken2Sign translation, we present a simple baseline consisting of three steps: 1) creating a gloss-video dictionary using existing Sign2Spoken benchmarks; 2) estimating a 3D sign for each sign video in the dictionary; 3) training a Spoken2Sign model, which is composed of a Text2Gloss translator, a sign connector, and a rendering module, with the aid of the yielded gloss-3D sign dictionary. The translation results are then displayed through a sign avatar. As far as we know, we are the first to present the Spoken2Sign task in an output format of 3D signs. In addition to its capability of Spoken2Sign translation, we also demonstrate that two by-products of our approach-3D keypoint augmentation and multi-view understanding-can assist in keypoint-based sign language understanding. Code and models are available at https://github.com/FangyunWei/SLRT.

We present a novel approach for the prediction of anticancer compound sensitivity by means of multi-modal attention-based neural networks (PaccMann). In our approach, we integrate three key pillars of drug sensitivity, namely, the molecular structure of compounds, transcriptomic profiles of cancer cells as well as prior knowledge about interactions among proteins within cells. Our models ingest a drug-cell pair consisting of SMILES encoding of a compound and the gene expression profile of a cancer cell and predicts an IC50 sensitivity value. Gene expression profiles are encoded using an attention-based encoding mechanism that assigns high weights to the most informative genes. We present and study three encoders for SMILES string of compounds: 1) bidirectional recurrent 2) convolutional 3) attention-based encoders. We compare our devised models against a baseline model that ingests engineered fingerprints to represent the molecular structure. We demonstrate that using our attention-based encoders, we can surpass the baseline model. The use of attention-based encoders enhance interpretability and enable us to identify genes, bonds and atoms that were used by the network to make a prediction.

Mathematical symbols and descriptions appear in various forms across document section boundaries without explicit markup. In this paper, we present a new large-scale dataset that emphasizes extracting symbols and descriptions in scientific documents. Symlink annotates scientific papers of 5 different domains (i.e., computer science, biology, physics, mathematics, and economics). Our experiments on Symlink demonstrate the challenges of the symbol-description linking task for existing models and call for further research effort in this area. We will publicly release Symlink to facilitate future research.

In recent decades, chemistry publications and patents have increased rapidly. A significant portion of key information is embedded in molecular structure figures, complicating large-scale literature searches and limiting the application of large language models in fields such as biology, chemistry, and pharmaceuticals. The automatic extraction of precise chemical structures is of critical importance. However, the presence of numerous Markush structures in real-world documents, along with variations in molecular image quality, drawing styles, and noise, significantly limits the performance of existing optical chemical structure recognition (OCSR) methods. We present MolParser, a novel end-to-end OCSR method that efficiently and accurately recognizes chemical structures from real-world documents, including difficult Markush structure. We use a extended SMILES encoding rule to annotate our training dataset. Under this rule, we build MolParser-7M, the largest annotated molecular image dataset to our knowledge. While utilizing a large amount of synthetic data, we employed active learning methods to incorporate substantial in-the-wild data, specifically samples cropped from real patents and scientific literature, into the training process. We trained an end-to-end molecular image captioning model, MolParser, using a curriculum learning approach. MolParser significantly outperforms classical and learning-based methods across most scenarios, with potential for broader downstream applications. The dataset is publicly available.

Since late 2022, Large Language Models (LLMs) have become very prominent with LLMs like ChatGPT and Bard receiving millions of users. Hundreds of new LLMs are announced each week, many of which are deposited to Hugging Face, a repository of machine learning models and datasets. To date, nearly 16,000 Text Generation models have been uploaded to the site. Given the huge influx of LLMs, it is of interest to know which LLM backbones, settings, training methods, and families are popular or trending. However, there is no comprehensive index of LLMs available. We take advantage of the relatively systematic nomenclature of Hugging Face LLMs to perform hierarchical clustering and identify communities amongst LLMs using n-grams and term frequency-inverse document frequency. Our methods successfully identify families of LLMs and accurately cluster LLMs into meaningful subgroups. We present a public web application to navigate and explore Constellation, our atlas of 15,821 LLMs. Constellation rapidly generates a variety of visualizations, namely dendrograms, graphs, word clouds, and scatter plots. Constellation is available at the following link: https://constellation.sites.stanford.edu/.

Recent progress in Sign Language Translation (SLT) has focussed primarily on improving the representational capacity of large language models to incorporate Sign Language features. This work explores an alternative direction: enhancing the geometric properties of skeletal representations themselves. We propose Geo-Sign, a method that leverages the properties of hyperbolic geometry to model the hierarchical structure inherent in sign language kinematics. By projecting skeletal features derived from Spatio-Temporal Graph Convolutional Networks (ST-GCNs) into the Poincar\'e ball model, we aim to create more discriminative embeddings, particularly for fine-grained motions like finger articulations. We introduce a hyperbolic projection layer, a weighted Fr\'echet mean aggregation scheme, and a geometric contrastive loss operating directly in hyperbolic space. These components are integrated into an end-to-end translation framework as a regularisation function, to enhance the representations within the language model. This work demonstrates the potential of hyperbolic geometry to improve skeletal representations for Sign Language Translation, improving on SOTA RGB methods while preserving privacy and improving computational efficiency. Code available here: https://github.com/ed-fish/geo-sign.

Concerns about hallucinations in Large Language Models (LLMs) have been raised by researchers, yet their potential in areas where creativity is vital, such as drug discovery, merits exploration. In this paper, we come up with the hypothesis that hallucinations can improve LLMs in drug discovery. To verify this hypothesis, we use LLMs to describe the SMILES string of molecules in natural language and then incorporate these descriptions as part of the prompt to address specific tasks in drug discovery. Evaluated on seven LLMs and five classification tasks, our findings confirm the hypothesis: LLMs can achieve better performance with text containing hallucinations. Notably, Llama-3.1-8B achieves an 18.35% gain in ROC-AUC compared to the baseline without hallucination. Furthermore, hallucinations generated by GPT-4o provide the most consistent improvements across models. Additionally, we conduct empirical analyses and a case study to investigate key factors affecting performance and the underlying reasons. Our research sheds light on the potential use of hallucinations for LLMs and offers new perspectives for future research leveraging LLMs in drug discovery.

People often utilise online media (e.g., Facebook, Reddit) as a platform to express their psychological distress and seek support. State-of-the-art NLP techniques demonstrate strong potential to automatically detect mental health issues from text. Research suggests that mental health issues are reflected in emotions (e.g., sadness) indicated in a person's choice of language. Therefore, we developed a novel emotion-annotated mental health corpus (EmoMent), consisting of 2802 Facebook posts (14845 sentences) extracted from two South Asian countries - Sri Lanka and India. Three clinical psychology postgraduates were involved in annotating these posts into eight categories, including 'mental illness' (e.g., depression) and emotions (e.g., 'sadness', 'anger'). EmoMent corpus achieved 'very good' inter-annotator agreement of 98.3% (i.e. % with two or more agreement) and Fleiss' Kappa of 0.82. Our RoBERTa based models achieved an F1 score of 0.76 and a macro-averaged F1 score of 0.77 for the first task (i.e. predicting a mental health condition from a post) and the second task (i.e. extent of association of relevant posts with the categories defined in our taxonomy), respectively.

Molecule discovery is a pivotal research field, impacting everything from the medicines we take to the materials we use. Recently, Large Language Models (LLMs) have been widely adopted in molecule understanding and generation, yet the alignments between molecules and their corresponding captions remain a significant challenge. Previous endeavours often treat the molecule as a general SMILES string or molecular graph, neglecting the fine-grained alignments between the molecular sub-structures and the descriptive textual phrases, which are crucial for accurate and explainable predictions. In this case, we introduce MolReFlect, a novel teacher-student framework designed to contextually perform the molecule-caption alignments in a fine-grained way. Our approach initially leverages a larger teacher LLM to label the detailed alignments by directly extracting critical phrases from molecule captions or SMILES strings and implying them to corresponding sub-structures or characteristics. To refine these alignments, we propose In-Context Selective Reflection, which retrieves previous extraction results as context examples for teacher LLM to reflect and lets a smaller student LLM select from in-context reflection and previous extraction results. Finally, we enhance the learning process of the student LLM through Chain-of-Thought In-Context Molecule Tuning, integrating the fine-grained alignments and the reasoning processes within the Chain-of-Thought format. Our experimental results demonstrate that MolReFlect enables LLMs like Mistral-7B to significantly outperform the previous baselines, achieving SOTA performance on the ChEBI-20 dataset. This advancement not only enhances the generative capabilities of LLMs in the molecule-caption translation task, but also contributes to a more explainable framework.

Large pretrained models such as GPT-3 have had tremendous impact on modern natural language processing by leveraging self-supervised learning to learn salient representations that can be used to readily finetune on a wide variety of downstream tasks. We investigate the possibility of transferring such advances to molecular machine learning by building a chemical foundation model, ChemBERTa-2, using the language of SMILES. While labeled data for molecular prediction tasks is typically scarce, libraries of SMILES strings are readily available. In this work, we build upon ChemBERTa by optimizing the pretraining process. We compare multi-task and self-supervised pretraining by varying hyperparameters and pretraining dataset size, up to 77M compounds from PubChem. To our knowledge, the 77M set constitutes one of the largest datasets used for molecular pretraining to date. We find that with these pretraining improvements, we are competitive with existing state-of-the-art architectures on the MoleculeNet benchmark suite. We analyze the degree to which improvements in pretraining translate to improvement on downstream tasks.

Chemical reaction prediction, involving forward synthesis and retrosynthesis prediction, is a fundamental problem in organic synthesis. A popular computational paradigm formulates synthesis prediction as a sequence-to-sequence translation problem, where the typical SMILES is adopted for molecule representations. However, the general-purpose SMILES neglects the characteristics of chemical reactions, where the molecular graph topology is largely unaltered from reactants to products, resulting in the suboptimal performance of SMILES if straightforwardly applied. In this article, we propose the root-aligned SMILES (R-SMILES), which specifies a tightly aligned one-to-one mapping between the product and the reactant SMILES for more efficient synthesis prediction. Due to the strict one-to-one mapping and reduced edit distance, the computational model is largely relieved from learning the complex syntax and dedicated to learning the chemical knowledge for reactions. We compare the proposed R-SMILES with various state-of-the-art baselines and show that it significantly outperforms them all, demonstrating the superiority of the proposed method.

Mental health research through data-driven methods has been hindered by a lack of standard typology and scarcity of adequate data. In this study, we leverage the clinical articulation of depression to build a typology for social media texts for detecting the severity of depression. It emulates the standard clinical assessment procedure Diagnostic and Statistical Manual of Mental Disorders (DSM-5) and Patient Health Questionnaire (PHQ-9) to encompass subtle indications of depressive disorders from tweets. Along with the typology, we present a new dataset of 40191 tweets labeled by expert annotators. Each tweet is labeled as 'non-depressed' or 'depressed'. Moreover, three severity levels are considered for 'depressed' tweets: (1) mild, (2) moderate, and (3) severe. An associated confidence score is provided with each label to validate the quality of annotation. We examine the quality of the dataset via representing summary statistics while setting strong baseline results using attention-based models like BERT and DistilBERT. Finally, we extensively address the limitations of the study to provide directions for further research.

In this paper, we evaluate the ability of large language models (LLMs) to perform multiple choice symbol binding (MCSB) for multiple choice question answering (MCQA) tasks in zero-shot, one-shot, and few-shot settings. We focus on Vietnamese, with fewer challenging MCQA datasets than in English. The two existing datasets, ViMMRC 1.0 and ViMMRC 2.0, focus on literature. Recent research in Vietnamese natural language processing (NLP) has focused on the Vietnamese National High School Graduation Examination (VNHSGE) from 2019 to 2023 to evaluate ChatGPT. However, these studies have mainly focused on how ChatGPT solves the VNHSGE step by step. We aim to create a novel and high-quality dataset by providing structured guidelines for typing LaTeX formulas for mathematics, physics, chemistry, and biology. This dataset can be used to evaluate the MCSB ability of LLMs and smaller language models (LMs) because it is typed in a strict LaTeX style. We focus on predicting the character (A, B, C, or D) that is the most likely answer to a question, given the context of the question. Our evaluation of six well-known LLMs, namely BLOOMZ-7.1B-MT, LLaMA-2-7B, LLaMA-2-70B, GPT-3, GPT-3.5, and GPT-4.0, on the ViMMRC 1.0 and ViMMRC 2.0 benchmarks and our proposed dataset shows promising results on the MCSB ability of LLMs for Vietnamese. The dataset is available for research purposes only.

Recent research in representation learning utilizes large databases of proteins or molecules to acquire knowledge of drug and protein structures through unsupervised learning techniques. These pre-trained representations have proven to significantly enhance the accuracy of subsequent tasks, such as predicting the affinity between drugs and target proteins. In this study, we demonstrate that by incorporating knowledge graphs from diverse sources and modalities into the sequences or SMILES representation, we can further enrich the representation and achieve state-of-the-art results on established benchmark datasets. We provide preprocessed and integrated data obtained from 7 public sources, which encompass over 30M triples. Additionally, we make available the pre-trained models based on this data, along with the reported outcomes of their performance on three widely-used benchmark datasets for drug-target binding affinity prediction found in the Therapeutic Data Commons (TDC) benchmarks. Additionally, we make the source code for training models on benchmark datasets publicly available. Our objective in releasing these pre-trained models, accompanied by clean data for model pretraining and benchmark results, is to encourage research in knowledge-enhanced representation learning.

Analyzing memes on the internet has emerged as a crucial endeavor due to the impact this multi-modal form of content wields in shaping online discourse. Memes have become a powerful tool for expressing emotions and sentiments, possibly even spreading hate and misinformation, through humor and sarcasm. In this paper, we present the overview of the Memotion 3 shared task, as part of the DeFactify 2 workshop at AAAI-23. The task released an annotated dataset of Hindi-English code-mixed memes based on their Sentiment (Task A), Emotion (Task B), and Emotion intensity (Task C). Each of these is defined as an individual task and the participants are ranked separately for each task. Over 50 teams registered for the shared task and 5 made final submissions to the test set of the Memotion 3 dataset. CLIP, BERT modifications, ViT etc. were the most popular models among the participants along with approaches such as Student-Teacher model, Fusion, and Ensembling. The best final F1 score for Task A is 34.41, Task B is 79.77 and Task C is 59.82.

Mathematical Expression Recognition (MER) has made significant progress in recognizing simple expressions, but the robust recognition of complex mathematical expressions with many tokens and multiple lines remains a formidable challenge. In this paper, we first introduce CMER-Bench, a carefully constructed benchmark that categorizes expressions into three difficulty levels: easy, moderate, and complex. Leveraging CMER-Bench, we conduct a comprehensive evaluation of existing MER models and general-purpose multimodal large language models (MLLMs). The results reveal that while current methods perform well on easy and moderate expressions, their performance degrades significantly when handling complex mathematical expressions, mainly because existing public training datasets are primarily composed of simple samples. In response, we propose MER-17M and CMER-3M that are large-scale datasets emphasizing the recognition of complex mathematical expressions. The datasets provide rich and diverse samples to support the development of accurate and robust complex MER models. Furthermore, to address the challenges posed by the complicated spatial layout of complex expressions, we introduce a novel expression tokenizer, and a new representation called Structured Mathematical Language, which explicitly models the hierarchical and spatial structure of expressions beyond LaTeX format. Based on these, we propose a specialized model named CMERNet, built upon an encoder-decoder architecture and trained on CMER-3M. Experimental results show that CMERNet, with only 125 million parameters, significantly outperforms existing MER models and MLLMs on CMER-Bench.

This document offers a detailed linguistic description of SNACS (Semantic Network of Adposition and Case Supersenses; Schneider et al., 2018), an inventory of 52 semantic labels ("supersenses") that characterize the use of adpositions and case markers at a somewhat coarse level of granularity, as demonstrated in the STREUSLE corpus (https://github.com/nert-nlp/streusle/ ; version 4.5 tracks guidelines version 2.6). Though the SNACS inventory aspires to be universal, this document is specific to English; documentation for other languages will be published separately. Version 2 is a revision of the supersense inventory proposed for English by Schneider et al. (2015, 2016) (henceforth "v1"), which in turn was based on previous schemes. The present inventory was developed after extensive review of the v1 corpus annotations for English, plus previously unanalyzed genitive case possessives (Blodgett and Schneider, 2018), as well as consideration of adposition and case phenomena in Hebrew, Hindi, Korean, and German. Hwang et al. (2017) present the theoretical underpinnings of the v2 scheme. Schneider et al. (2018) summarize the scheme, its application to English corpus data, and an automatic disambiguation task. Liu et al. (2021) offer an English Lexical Semantic Recognition tagger that includes SNACS labels in its output. This documentation can also be browsed alongside corpus data on the Xposition website (Gessler et al., 2022): http://www.xposition.org/

Despite the recent advances of the artificial intelligence, building social intelligence remains a challenge. Among social signals, laughter is one of the distinctive expressions that occurs during social interactions between humans. In this work, we tackle a new challenge for machines to understand the rationale behind laughter in video, Video Laugh Reasoning. We introduce this new task to explain why people laugh in a particular video and a dataset for this task. Our proposed dataset, SMILE, comprises video clips and language descriptions of why people laugh. We propose a baseline by leveraging the reasoning capacity of large language models (LLMs) with textual video representation. Experiments show that our baseline can generate plausible explanations for laughter. We further investigate the scalability of our baseline by probing other video understanding tasks and in-the-wild videos. We release our dataset, code, and model checkpoints on https://github.com/SMILE-data/SMILE.

Mathematical formulas are a fundamental and widely used component in various scientific fields, serving as a universal language for expressing complex concepts and relationships. While state-of-the-art transformer models excel in processing and understanding natural language, they encounter challenges with mathematical notation, which involves a complex structure and diverse representations. This study focuses on the development of specialized training datasets to enhance the encoding of mathematical content. We introduce Math Mutator (MAMUT), a framework capable of generating equivalent and falsified versions of a given mathematical formula in LaTeX notation, effectively capturing the mathematical variety in notation of the same concept. Based on MAMUT, we have generated four large mathematical datasets containing diverse notation, which can be used to train language models with enhanced mathematical embeddings.

We present a system that uses LLMs as a tool in the development of Constructed Languages. The system is modular in that one first creates a target phonology for the language using an agentic approach that refines its output at each step with commentary feedback on its previous attempt. Next, a set of sentences is 'translated' from their English original into a morphosyntactic markup that reflects the word order and morphosyntactic feature specifications of the desired target language, with affixes represented as morphosyntactic feature bundles. From this translated corpus, a lexicon is constructed using the phonological model and the set of morphemes (stems and affixes) extracted from the 'translated' sentences. The system is then instructed to provide an orthography for the language, using an existing script such as Latin or Cyrillic. Finally, the system writes a brief grammatical handbook of the language. The system can also translate further sentences into the target language. Our goal is twofold. First, we hope that these tools will be fun to use for creating artificially constructed languages. Second, we are interested in exploring what LLMs 'know' about language-not what they know about any particular language or linguistic phenomenon, but how much they know about and understand language and linguistic concepts. As we shall see, there is a fairly wide gulf in capabilities both among different LLMs and among different linguistic specifications, with it being notably easier for systems to deal with more common patterns than rarer ones. An additional avenue that we explore is the application of our approach to translating from high-resource into low-resource languages. While the results so far are mostly negative, we provide some evidence that an improved version of the present system could afford some real gains in such tasks. https://github.com/SakanaAI/IASC

Existing Text-to-Speech (TTS) systems need to read messages from the email which may have Personal Identifiable Information (PII) to text messages that can have a streak of emojis and punctuation. 92% of the world's online population use emoji with more than 10 billion emojis sent everyday. Lack of preprocessor leads to messages being read as-is including punctuation and infographics like emoticons. This problem worsens if there is a continuous sequence of punctuation/emojis that are quite common in real-world communications like messaging, Social Networking Site (SNS) interactions, etc. In this work, we aim to introduce a lightweight intelligent preprocessor (LIP) that can enhance the readability of a message before being passed downstream to existing TTS systems. We propose multiple sub-modules including: expanding contraction, censoring swear words, and masking of PII, as part of our preprocessor to enhance the readability of text. With a memory footprint of only 3.55 MB and inference time of 4 ms for up to 50-character text, our solution is suitable for real-time deployment. This work being the first of its kind, we try to benchmark with an open independent survey, the result of which shows 76.5% preference towards LIP enabled TTS engine as compared to standard TTS.

We study the ability of transformer-based language models (LMs) to understand social media language. Social media (SM) language is distinct from standard written language, yet existing benchmarks fall short of capturing LM performance in this socially, economically, and politically important domain. We quantify the degree to which social media language differs from conventional language and conclude that the difference is significant both in terms of token distribution and rate of linguistic shift. Next, we introduce a new benchmark for Social MedIa Language Evaluation (SMILE) that covers four SM platforms and eleven tasks. Finally, we show that learning a tokenizer and pretraining on a mix of social media and conventional language yields an LM that outperforms the best similar-sized alternative by 4.2 points on the overall SMILE score.

Recent advances in large language models have led to renewed interest in natural language processing in healthcare using the free text of clinical notes. One distinguishing characteristic of clinical notes is their long time span over multiple long documents. The unique structure of clinical notes creates a new design choice: when the context length for a language model predictor is limited, which part of clinical notes should we choose as the input? Existing studies either choose the inputs with domain knowledge or simply truncate them. We propose a framework to analyze the sections with high predictive power. Using MIMIC-III, we show that: 1) predictive power distribution is different between nursing notes and discharge notes and 2) combining different types of notes could improve performance when the context length is large. Our findings suggest that a carefully selected sampling function could enable more efficient information extraction from clinical notes.

Translating spoken languages into Sign languages is necessary for open communication between the hearing and hearing-impaired communities. To achieve this goal, we propose the first method for animating a text written in HamNoSys, a lexical Sign language notation, into signed pose sequences. As HamNoSys is universal by design, our proposed method offers a generic solution invariant to the target Sign language. Our method gradually generates pose predictions using transformer encoders that create meaningful representations of the text and poses while considering their spatial and temporal information. We use weak supervision for the training process and show that our method succeeds in learning from partial and inaccurate data. Additionally, we offer a new distance measurement that considers missing keypoints, to measure the distance between pose sequences using DTW-MJE. We validate its correctness using AUTSL, a large-scale Sign language dataset, show that it measures the distance between pose sequences more accurately than existing measurements, and use it to assess the quality of our generated pose sequences. Code for the data pre-processing, the model, and the distance measurement is publicly released for future research.

We present a framework for generating full-bodied photorealistic avatars that gesture according to the conversational dynamics of a dyadic interaction. Given speech audio, we output multiple possibilities of gestural motion for an individual, including face, body, and hands. The key behind our method is in combining the benefits of sample diversity from vector quantization with the high-frequency details obtained through diffusion to generate more dynamic, expressive motion. We visualize the generated motion using highly photorealistic avatars that can express crucial nuances in gestures (e.g. sneers and smirks). To facilitate this line of research, we introduce a first-of-its-kind multi-view conversational dataset that allows for photorealistic reconstruction. Experiments show our model generates appropriate and diverse gestures, outperforming both diffusion- and VQ-only methods. Furthermore, our perceptual evaluation highlights the importance of photorealism (vs. meshes) in accurately assessing subtle motion details in conversational gestures. Code and dataset available online.

Sign languages are dynamic visual languages that involve hand gestures, in combination with non manual elements such as facial expressions. While video recordings of sign language are commonly used for education and documentation, the dynamic nature of signs can make it challenging to study them in detail, especially for new learners and educators. This work aims to convert sign language video footage into static illustrations, which serve as an additional educational resource to complement video content. This process is usually done by an artist, and is therefore quite costly. We propose a method that illustrates sign language videos by leveraging generative models' ability to understand both the semantic and geometric aspects of images. Our approach focuses on transferring a sketch like illustration style to video footage of sign language, combining the start and end frames of a sign into a single illustration, and using arrows to highlight the hand's direction and motion. While many style transfer methods address domain adaptation at varying levels of abstraction, applying a sketch like style to sign languages, especially for hand gestures and facial expressions, poses a significant challenge. To tackle this, we intervene in the denoising process of a diffusion model, injecting style as keys and values into high resolution attention layers, and fusing geometric information from the image and edges as queries. For the final illustration, we use the attention mechanism to combine the attention weights from both the start and end illustrations, resulting in a soft combination. Our method offers a cost effective solution for generating sign language illustrations at inference time, addressing the lack of such resources in educational materials.

Memes are the new-age conveyance mechanism for humor on social media sites. Memes often include an image and some text. Memes can be used to promote disinformation or hatred, thus it is crucial to investigate in details. We introduce Memotion 3, a new dataset with 10,000 annotated memes. Unlike other prevalent datasets in the domain, including prior iterations of Memotion, Memotion 3 introduces Hindi-English Codemixed memes while prior works in the area were limited to only the English memes. We describe the Memotion task, the data collection and the dataset creation methodologies. We also provide a baseline for the task. The baseline code and dataset will be made available at https://github.com/Shreyashm16/Memotion-3.0

Computational Humor involves several tasks, such as humor recognition, humor generation, and humor scoring, for which it is useful to have human-curated data. In this work we present a corpus of 27,000 tweets written in Spanish and crowd-annotated by their humor value and funniness score, with about four annotations per tweet, tagged by 1,300 people over the Internet. It is equally divided between tweets coming from humorous and non-humorous accounts. The inter-annotator agreement Krippendorff's alpha value is 0.5710. The dataset is available for general use and can serve as a basis for humor detection and as a first step to tackle subjectivity.

This paper introduces a method for realistic kinetic typography that generates user-preferred animatable 'text content'. We draw on recent advances in guided video diffusion models to achieve visually-pleasing text appearances. To do this, we first construct a kinetic typography dataset, comprising about 600K videos. Our dataset is made from a variety of combinations in 584 templates designed by professional motion graphics designers and involves changing each letter's position, glyph, and size (i.e., flying, glitches, chromatic aberration, reflecting effects, etc.). Next, we propose a video diffusion model for kinetic typography. For this, there are three requirements: aesthetic appearances, motion effects, and readable letters. This paper identifies the requirements. For this, we present static and dynamic captions used as spatial and temporal guidance of a video diffusion model, respectively. The static caption describes the overall appearance of the video, such as colors, texture and glyph which represent a shape of each letter. The dynamic caption accounts for the movements of letters and backgrounds. We add one more guidance with zero convolution to determine which text content should be visible in the video. We apply the zero convolution to the text content, and impose it on the diffusion model. Lastly, our glyph loss, only minimizing a difference between the predicted word and its ground-truth, is proposed to make the prediction letters readable. Experiments show that our model generates kinetic typography videos with legible and artistic letter motions based on text prompts.

Text logo design heavily relies on the creativity and expertise of professional designers, in which arranging element layouts is one of the most important procedures. However, few attention has been paid to this specific task which needs to take precise textural details and user constraints into consideration, but only on the broader tasks such as document/poster layout generation. In this paper, we propose a VLM-based framework that generates content-aware text logo layouts by integrating multi-modal inputs with user constraints, supporting a more flexible and stable layout design in real-world applications. We introduce two model techniques to reduce the computation for processing multiple glyph images simultaneously, while does not face performance degradation. To support instruction-tuning of out model, we construct two extensive text logo datasets, which are 5x more larger than the existing public dataset. Except for the geometric annotations (e.g. text masks and character recognition), we also compliment with comprehensive layout descriptions in natural language format, for more effective training to have reasoning ability when dealing with complex layouts and custom user constraints. Experimental studies demonstrate the effectiveness of our proposed model and datasets, when comparing with previous methods in various benchmarks to evaluate geometric aesthetics and human preferences. The code and datasets will be publicly available.

The field of Sign Language Production (SLP) lacked a large-scale, pre-trained model based on deep learning for continuous American Sign Language (ASL) production in the past decade. This limitation hampers communication for all individuals with disabilities relying on ASL. To address this issue, we undertook the secondary development and utilization of How2Sign, one of the largest publicly available ASL datasets. Despite its significance, prior researchers in the field of sign language have not effectively employed this corpus due to the intricacies involved in American Sign Language Production (ASLP). To conduct large-scale ASLP, we propose SignDiff based on the latest work in related fields, which is a dual-condition diffusion pre-training model that can generate human sign language speakers from a skeleton pose. SignDiff has a novel Frame Reinforcement Network called FR-Net, similar to dense human pose estimation work, which enhances the correspondence between text lexical symbols and sign language dense pose frames reduce the occurrence of multiple fingers in the diffusion model. In addition, our ASLP method proposes two new improved modules and a new loss function to improve the accuracy and quality of sign language skeletal posture and enhance the ability of the model to train on large-scale data. We propose the first baseline for ASL production and report the scores of 17.19 and 12.85 on BLEU-4 on the How2Sign dev/test sets. We also evaluated our model on the previous mainstream dataset called PHOENIX14T, and the main experiments achieved the results of SOTA. In addition, our image quality far exceeds all previous results by 10 percentage points on the SSIM indicator. Finally, we conducted ablation studies and qualitative evaluations for discussion.

Facial expressions are a form of non-verbal communication that humans perform seamlessly for meaningful transfer of information. Most of the literature addresses the facial expression recognition aspect however, with the advent of Generative Models, it has become possible to explore the affect space in addition to mere classification of a set of expressions. In this article, we propose a generative model architecture which robustly generates a set of facial expressions for multiple character identities and explores the possibilities of generating complex expressions by combining the simple ones.

Background: Dutch medical corpora are scarce, limiting NLP development. \\ Methods: We translated English datasets, identified medical text in generic corpora, and extracted open Dutch medical resources. \\ Results: The resulting corpus comprises pm 35 billion tokens across the medical domain in about 100 million documents, freely available on Hugging Face. \\ Conclusion: This work establishes the first large-scale Dutch medical language corpus for pre-training and downstream NLP tasks.

In this work, we introduce Multiple Embedding Model for EHR (MEME), an approach that views Electronic Health Records (EHR) as multimodal data. This approach incorporates "pseudo-notes", textual representations of tabular EHR concepts such as diagnoses and medications, and allows us to effectively employ Large Language Models (LLMs) for EHR representation. This framework also adopts a multimodal approach, embedding each EHR modality separately. We demonstrate the effectiveness of MEME by applying it to several tasks within the Emergency Department across multiple hospital systems. Our findings show that MEME surpasses the performance of both single modality embedding methods and traditional machine learning approaches. However, we also observe notable limitations in generalizability across hospital institutions for all tested models.

Conversion of spoken mathematical expressions is a challenging task that involves transcribing speech into a strictly structured symbolic representation while addressing the ambiguity inherent in the pronunciation of equations. Although significant progress has been achieved in automatic speech recognition (ASR) and language models (LM), the problem of converting spoken mathematics into LaTeX remains underexplored. This task directly applies to educational and research domains, such as lecture transcription or note creation. Based on ASR post-correction, prior work requires 2 transcriptions, focuses only on isolated equations, has a limited test set, and provides neither training data nor multilingual coverage. To address these issues, we present the first fully open-source large-scale dataset, comprising over 66,000 human-annotated audio samples of mathematical equations and sentences in both English and Russian, drawn from diverse scientific domains. In addition to the ASR post-correction models and few-shot prompting, we apply audio language models, demonstrating comparable character error rate (CER) results on the MathSpeech benchmark (28% vs. 30%) for the equations conversion. In contrast, on the proposed S2L-equations benchmark, our models outperform the MathSpeech model by a substantial margin of more than 40 percentage points, even after accounting for LaTeX formatting artifacts (27% vs. 64%). We establish the first benchmark for mathematical sentence recognition (S2L-sentences) and achieve an equation CER of 40%. This work lays the groundwork for future advances in multimodal AI, with a particular focus on mathematical content recognition.

The Multimodal Sentiment Analysis Challenge (MuSe) 2022 is dedicated to multimodal sentiment and emotion recognition. For this year's challenge, we feature three datasets: (i) the Passau Spontaneous Football Coach Humor (Passau-SFCH) dataset that contains audio-visual recordings of German football coaches, labelled for the presence of humour; (ii) the Hume-Reaction dataset in which reactions of individuals to emotional stimuli have been annotated with respect to seven emotional expression intensities, and (iii) the Ulm-Trier Social Stress Test (Ulm-TSST) dataset comprising of audio-visual data labelled with continuous emotion values (arousal and valence) of people in stressful dispositions. Using the introduced datasets, MuSe 2022 2022 addresses three contemporary affective computing problems: in the Humor Detection Sub-Challenge (MuSe-Humor), spontaneous humour has to be recognised; in the Emotional Reactions Sub-Challenge (MuSe-Reaction), seven fine-grained `in-the-wild' emotions have to be predicted; and in the Emotional Stress Sub-Challenge (MuSe-Stress), a continuous prediction of stressed emotion values is featured. The challenge is designed to attract different research communities, encouraging a fusion of their disciplines. Mainly, MuSe 2022 targets the communities of audio-visual emotion recognition, health informatics, and symbolic sentiment analysis. This baseline paper describes the datasets as well as the feature sets extracted from them. A recurrent neural network with LSTM cells is used to set competitive baseline results on the test partitions for each sub-challenge. We report an Area Under the Curve (AUC) of .8480 for MuSe-Humor; .2801 mean (from 7-classes) Pearson's Correlations Coefficient for MuSe-Reaction, as well as .4931 Concordance Correlation Coefficient (CCC) and .4761 for valence and arousal in MuSe-Stress, respectively.

Motivated by the challenges of the Digital Ancient Near Eastern Studies (DANES) community, we develop digital tools for processing cuneiform script being a 3D script imprinted into clay tablets used for more than three millennia and at least eight major languages. It consists of thousands of characters that have changed over time and space. Photographs are the most common representations usable for machine learning, while ink drawings are prone to interpretation. Best suited 3D datasets that are becoming available. We created and used the HeiCuBeDa and MaiCuBeDa datasets, which consist of around 500 annotated tablets. For our novel OCR-like approach to mixed image data, we provide an additional mapping tool for transferring annotations between 3D renderings and photographs. Our sign localization uses a RepPoints detector to predict the locations of characters as bounding boxes. We use image data from GigaMesh's MSII (curvature, see https://gigamesh.eu) based rendering, Phong-shaded 3D models, and photographs as well as illumination augmentation. The results show that using rendered 3D images for sign detection performs better than other work on photographs. In addition, our approach gives reasonably good results for photographs only, while it is best used for mixed datasets. More importantly, the Phong renderings, and especially the MSII renderings, improve the results on photographs, which is the largest dataset on a global scale.

We introduce MathWriting, the largest online handwritten mathematical expression dataset to date. It consists of 230k human-written samples and an additional 400k synthetic ones. MathWriting can also be used for offline HME recognition and is larger than all existing offline HME datasets like IM2LATEX-100K. We introduce a benchmark based on MathWriting data in order to advance research on both online and offline HME recognition.

GNNs and chemical fingerprints are the predominant approaches to representing molecules for property prediction. However, in NLP, transformers have become the de-facto standard for representation learning thanks to their strong downstream task transfer. In parallel, the software ecosystem around transformers is maturing rapidly, with libraries like HuggingFace and BertViz enabling streamlined training and introspection. In this work, we make one of the first attempts to systematically evaluate transformers on molecular property prediction tasks via our ChemBERTa model. ChemBERTa scales well with pretraining dataset size, offering competitive downstream performance on MoleculeNet and useful attention-based visualization modalities. Our results suggest that transformers offer a promising avenue of future work for molecular representation learning and property prediction. To facilitate these efforts, we release a curated dataset of 77M SMILES from PubChem suitable for large-scale self-supervised pretraining.

Ambient AI "scribe" systems promise to reduce clinical documentation burden, but automatic speech recognition (ASR) errors can remain unnoticed without careful review, and high-quality human reference transcripts are often unavailable for calibrating uncertainty. We investigate whether cross-model disagreement among heterogeneous ASR systems can act as a reference-free uncertainty signal to prioritize human verification in medical transcription workflows. Using 50 publicly available medical education audio clips (8 h 14 min), we transcribed each clip with eight ASR systems spanning commercial APIs and open-source engines. We aligned multi-model outputs, built consensus pseudo-references, and quantified token-level agreement using a majority-strength metric; we further characterized disagreements by type (content vs. punctuation/formatting) and assessed per-model agreement via leave-one-model-out (jackknife) consensus scoring. Inter-model reliability was low (ICC[2,1] = 0.131), indicating heterogeneous failure modes across systems. Across 76,398 evaluated token positions, 72.1% showed near-unanimous agreement (7-8 models), while 2.5% fell into high-risk bands (0-3 models), with high-risk mass varying from 0.7% to 11.4% across accent groups. Low-agreement regions were enriched for content disagreements, with the content fraction increasing from 53.9% to 73.9% across quintiles of high-risk mass. These results suggest that cross-model disagreement provides a sparse, localizable signal that can surface potentially unreliable transcript spans without human-verified references, enabling targeted review; clinical accuracy of flagged regions remains to be established.

Sign Language Video Generation (SLVG) seeks to generate identity-preserving sign language videos from spoken language texts. Existing methods primarily rely on the single coarse condition (\eg, skeleton sequences) as the intermediary to bridge the translation model and the video generation model, which limits both the naturalness and expressiveness of the generated videos. To overcome these limitations, we propose SignViP, a novel SLVG framework that incorporates multiple fine-grained conditions for improved generation fidelity. Rather than directly translating error-prone high-dimensional conditions, SignViP adopts a discrete tokenization paradigm to integrate and represent fine-grained conditions (\ie, fine-grained poses and 3D hands). SignViP contains three core components. (1) Sign Video Diffusion Model is jointly trained with a multi-condition encoder to learn continuous embeddings that encapsulate fine-grained motion and appearance. (2) Finite Scalar Quantization (FSQ) Autoencoder is further trained to compress and quantize these embeddings into discrete tokens for compact representation of the conditions. (3) Multi-Condition Token Translator is trained to translate spoken language text to discrete multi-condition tokens. During inference, Multi-Condition Token Translator first translates the spoken language text into discrete multi-condition tokens. These tokens are then decoded to continuous embeddings by FSQ Autoencoder, which are subsequently injected into Sign Video Diffusion Model to guide video generation. Experimental results show that SignViP achieves state-of-the-art performance across metrics, including video quality, temporal coherence, and semantic fidelity. The code is available at https://github.com/umnooob/signvip/.

Understanding causal narratives communicated in clinical notes can help make strides towards personalized healthcare. Extracted causal information from clinical notes can be combined with structured EHR data such as patients' demographics, diagnoses, and medications. This will enhance healthcare providers' ability to identify aspects of a patient's story communicated in the clinical notes and help make more informed decisions. In this work, we propose annotation guidelines, develop an annotated corpus and provide baseline scores to identify types and direction of causal relations between a pair of biomedical concepts in clinical notes; communicated implicitly or explicitly, identified either in a single sentence or across multiple sentences. We annotate a total of 2714 de-identified examples sampled from the 2018 n2c2 shared task dataset and train four different language model based architectures. Annotation based on our guidelines achieved a high inter-annotator agreement i.e. Fleiss' kappa (kappa) score of 0.72, and our model for identification of causal relations achieved a macro F1 score of 0.56 on the test data. The high inter-annotator agreement for clinical text shows the quality of our annotation guidelines while the provided baseline F1 score sets the direction for future research towards understanding narratives in clinical texts.

Emojis have become a universal language in online communication, often carrying nuanced and context-dependent meanings. Among these, irony poses a significant challenge for Large Language Models (LLMs) due to its inherent incongruity between appearance and intent. This study examines the ability of GPT-4o to interpret irony in emojis. By prompting GPT-4o to evaluate the likelihood of specific emojis being used to express irony on social media and comparing its interpretations with human perceptions, we aim to bridge the gap between machine and human understanding. Our findings reveal nuanced insights into GPT-4o's interpretive capabilities, highlighting areas of alignment with and divergence from human behavior. Additionally, this research underscores the importance of demographic factors, such as age and gender, in shaping emoji interpretation and evaluates how these factors influence GPT-4o's performance.

"Kawaii" is the Japanese concept of cute, which carries sociocultural connotations related to social identities and emotional responses. Yet, virtually all work to date has focused on the visual side of kawaii, including in studies of computer agents and social robots. In pursuit of formalizing the new science of kawaii vocalics, we explored what elements of voice relate to kawaii and how they might be manipulated, manually and automatically. We conducted a four-phase study (grand N = 512) with two varieties of computer voices: text-to-speech (TTS) and game character voices. We found kawaii "sweet spots" through manipulation of fundamental and formant frequencies, but only for certain voices and to a certain extent. Findings also suggest a ceiling effect for the kawaii vocalics of certain voices. We offer empirical validation of the preliminary kawaii vocalics model and an elementary method for manipulating kawaii perceptions of computer voice.

This paper presents the UniMER dataset to provide the first study on Mathematical Expression Recognition (MER) towards complex real-world scenarios. The UniMER dataset consists of a large-scale training set UniMER-1M offering an unprecedented scale and diversity with one million training instances and a meticulously designed test set UniMER-Test that reflects a diverse range of formula distributions prevalent in real-world scenarios. Therefore, the UniMER dataset enables the training of a robust and high-accuracy MER model and comprehensive evaluation of model performance. Moreover, we introduce the Universal Mathematical Expression Recognition Network (UniMERNet), an innovative framework designed to enhance MER in practical scenarios. UniMERNet incorporates a Length-Aware Module to process formulas of varied lengths efficiently, thereby enabling the model to handle complex mathematical expressions with greater accuracy. In addition, UniMERNet employs our UniMER-1M data and image augmentation techniques to improve the model's robustness under different noise conditions. Our extensive experiments demonstrate that UniMERNet outperforms existing MER models, setting a new benchmark in various scenarios and ensuring superior recognition quality in real-world applications. The dataset and model are available at https://github.com/opendatalab/UniMERNet.

Large Language Models (LLMs) have shown the potential to significantly contribute to patient care, diagnostics, and administrative processes. Emerging biomedical LLMs address healthcare-specific challenges, including privacy demands and computational constraints. However, evaluation of these models has primarily been limited to non-clinical tasks, which do not reflect the complexity of practical clinical applications. Additionally, there has been no thorough comparison between biomedical and general-domain LLMs for clinical tasks. To fill this gap, we present the Clinical Language Understanding Evaluation (CLUE), a benchmark tailored to evaluate LLMs on real-world clinical tasks. CLUE includes two novel datasets derived from MIMIC IV discharge letters and four existing tasks designed to test the practical applicability of LLMs in healthcare settings. Our evaluation covers several biomedical and general domain LLMs, providing insights into their clinical performance and applicability. CLUE represents a step towards a standardized approach to evaluating and developing LLMs in healthcare to align future model development with the real-world needs of clinical application. We publish our evaluation and data generation scripts: https://github.com/dadaamin/CLUE

Prosodic features such as pitch, timing, and intonation are central to spoken communication, conveying emotion, intent, and discourse structure. In text-based settings, where these cues are absent, emojis act as visual surrogates that add affective and pragmatic nuance. This study examines how emojis influence prosodic realisation in speech and how listeners interpret prosodic cues to recover emoji meanings. Unlike previous work, we directly link prosody and emoji by analysing actual human speech data, collected through structured but open-ended production and perception tasks. This provides empirical evidence of how emoji semantics shape spoken delivery and perception. Results show that speakers adapt their prosody based on emoji cues, listeners can often identify the intended emoji from prosodic variation alone, and greater semantic differences between emojis correspond to increased prosodic divergence. These findings suggest that emojis can act as meaningful carriers of prosodic intent, offering insight into their communicative role in digitally mediated contexts.

The Handwritten Mathematical Expression Recognition (HMER) task is a critical branch in the field of OCR. Recent studies have demonstrated that incorporating bidirectional context information significantly improves the performance of HMER models. However, existing methods fail to effectively utilize bidirectional context information during the inference stage. Furthermore, current bidirectional training methods are primarily designed for string decoders and cannot adequately generalize to tree decoders, which offer superior generalization capabilities and structural analysis capacity. In order to overcome these limitations, we propose the Mirror-Flipped Symbol Layout Tree (MF-SLT) and Bidirectional Asynchronous Training (BAT) structure. Our method extends the bidirectional training strategy to the tree decoder, allowing for more effective training by leveraging bidirectional information. Additionally, we analyze the impact of the visual and linguistic perception of the HMER model separately and introduce the Shared Language Modeling (SLM) mechanism. Through the SLM, we enhance the model's robustness and generalization when dealing with visual ambiguity, particularly in scenarios with abundant training data. Our approach has been validated through extensive experiments, demonstrating its ability to achieve new state-of-the-art results on the CROHME 2014, 2016, and 2019 datasets, as well as the HME100K dataset. The code used in our experiments will be publicly available.

We introduce a method for transferring the signer's appearance in sign language skeletal poses while preserving the sign content. Using estimated poses, we transfer the appearance of one signer to another, maintaining natural movements and transitions. This approach improves pose-based rendering and sign stitching while obfuscating identity. Our experiments show that while the method reduces signer identification accuracy, it slightly harms sign recognition performance, highlighting a tradeoff between privacy and utility. Our code is available at https://github.com/sign-language-processing/pose-anonymization.

Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been rapidly applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to advance the field of chemistry remains unclear. In this paper,we establish a comprehensive benchmark containing 8 practical chemistry tasks, including 1) name prediction, 2) property prediction, 3) yield prediction, 4) reaction prediction, 5) retrosynthesis (prediction of reactants from products), 6)text-based molecule design, 7) molecule captioning, and 8) reagent selection. Our analysis draws on widely recognized datasets including BBBP, Tox21, PubChem, USPTO, and ChEBI, facilitating a broad exploration of the capacities of LLMs within the context of practical chemistry. Three GPT models (GPT-4, GPT-3.5,and Davinci-003) are evaluated for each chemistry task in zero-shot and few-shot in-context learning settings with carefully selected demonstration examples and specially crafted prompts. The key results of our investigation are 1) GPT-4 outperforms the other two models among the three evaluated; 2) GPT models exhibit less competitive performance in tasks demanding precise understanding of molecular SMILES representation, such as reaction prediction and retrosynthesis;3) GPT models demonstrate strong capabilities in text-related explanation tasks such as molecule captioning; and 4) GPT models exhibit comparable or better performance to classical machine learning models when applied to chemical problems that can be transformed into classification or ranking tasks, such as property prediction, and yield prediction.

Recently, Glyph-ByT5 has achieved highly accurate visual text rendering performance in graphic design images. However, it still focuses solely on English and performs relatively poorly in terms of visual appeal. In this work, we address these two fundamental limitations by presenting Glyph-ByT5-v2 and Glyph-SDXL-v2, which not only support accurate visual text rendering for 10 different languages but also achieve much better aesthetic quality. To achieve this, we make the following contributions: (i) creating a high-quality multilingual glyph-text and graphic design dataset consisting of more than 1 million glyph-text pairs and 10 million graphic design image-text pairs covering nine other languages, (ii) building a multilingual visual paragraph benchmark consisting of 1,000 prompts, with 100 for each language, to assess multilingual visual spelling accuracy, and (iii) leveraging the latest step-aware preference learning approach to enhance the visual aesthetic quality. With the combination of these techniques, we deliver a powerful customized multilingual text encoder, Glyph-ByT5-v2, and a strong aesthetic graphic generation model, Glyph-SDXL-v2, that can support accurate spelling in 10 different languages. We perceive our work as a significant advancement, considering that the latest DALL-E3 and Ideogram 1.0 still struggle with the multilingual visual text rendering task.

Graphical emoji are ubiquitous in modern-day online conversations. So is a single thumbs-up emoji able to signify an agreement, without any words. We argue that the current state-of-the-art systems are ill-equipped to correctly interpret these emoji, especially in a conversational context. However, in a casual context, the benefits might be high: a better understanding of users' utterances and more natural, emoji-rich responses. With this in mind, we modify BERT to fully support emoji, both from the Unicode Standard and custom emoji. This modified BERT is then trained on a corpus of question-answer (QA) tuples with a high number of emoji, where we're able to increase the 1-of-100 accuracy from 12.7% for the current state-of-the-art to 17.8% for our model with emoji support.

Identifying the chemical structure from a graphical representation, or image, of a molecule is a challenging pattern recognition task that would greatly benefit drug development. Yet, existing methods for chemical structure recognition do not typically generalize well, and show diminished effectiveness when confronted with domains where data is sparse, or costly to generate, such as hand-drawn molecule images. To address this limitation, we propose a new chemical structure recognition tool that delivers state-of-the-art performance and can adapt to new domains with a limited number of data samples and supervision. Unlike previous approaches, our method provides atom-level localization, and can therefore segment the image into the different atoms and bonds. Our model is the first model to perform OCSR with atom-level entity detection with only SMILES supervision. Through rigorous and extensive benchmarking, we demonstrate the preeminence of our chemical structure recognition approach in terms of data efficiency, accuracy, and atom-level entity prediction.

Image Schemas are repetitive cognitive patterns that influence the way we conceptualize and reason about various concepts present in speech. These patterns are deeply embedded within our cognitive processes and are reflected in our bodily expressions including gestures. Particularly, metaphoric gestures possess essential characteristics and semantic meanings that align with Image Schemas, to visually represent abstract concepts. The shape and form of gestures can convey abstract concepts, such as extending the forearm and hand or tracing a line with hand movements to visually represent the image schema of PATH. Previous behavior generation models have primarily focused on utilizing speech (acoustic features and text) to drive the generation model of virtual agents. They have not considered key semantic information as those carried by Image Schemas to effectively generate metaphoric gestures. To address this limitation, we introduce META4, a deep learning approach that generates metaphoric gestures from both speech and Image Schemas. Our approach has two primary goals: computing Image Schemas from input text to capture the underlying semantic and metaphorical meaning, and generating metaphoric gestures driven by speech and the computed image schemas. Our approach is the first method for generating speech driven metaphoric gestures while leveraging the potential of Image Schemas. We demonstrate the effectiveness of our approach and highlight the importance of both speech and image schemas in modeling metaphoric gestures.

Although online handwriting verification has made great progress recently, the verification performances are still far behind the real usage owing to the small scale of the datasets as well as the limited biometric mediums. Therefore, this paper proposes a new handwriting verification benchmark dataset named Multimodal Signature and Digit String (MSDS), which consists of two subsets: MSDS-ChS (Chinese Signatures) and MSDS-TDS (Token Digit Strings), contributed by 402 users, with 20 genuine samples and 20 skilled forgeries per user per subset. MSDS-ChS consists of handwritten Chinese signatures, which, to the best of our knowledge, is the largest publicly available Chinese signature dataset for handwriting verification, at least eight times larger than existing online datasets. Meanwhile, MSDS-TDS consists of handwritten Token Digit Strings, i.e, the actual phone numbers of users, which have not been explored yet. Extensive experiments with different baselines are respectively conducted for MSDS-ChS and MSDS-TDS. Surprisingly, verification performances of state-of-the-art methods on MSDS-TDS are generally better than those on MSDS-ChS, which indicates that the handwritten Token Digit String could be a more effective biometric than handwritten Chinese signature. This is a promising discovery that could inspire us to explore new biometric traits. The MSDS dataset is available at https://github.com/HCIILAB/MSDS.

This paper introduces M^{3}-20M, a large-scale Multi-Modal Molecular dataset that contains over 20 million molecules. Designed to support AI-driven drug design and discovery, M^{3}-20M is 71 times more in the number of molecules than the largest existing dataset, providing an unprecedented scale that can highly benefit training or fine-tuning large (language) models with superior performance for drug design and discovery. This dataset integrates one-dimensional SMILES, two-dimensional molecular graphs, three-dimensional molecular structures, physicochemical properties, and textual descriptions collected through web crawling and generated by using GPT-3.5, offering a comprehensive view of each molecule. To demonstrate the power of M^{3}-20M in drug design and discovery, we conduct extensive experiments on two key tasks: molecule generation and molecular property prediction, using large language models including GLM4, GPT-3.5, and GPT-4. Our experimental results show that M^{3}-20M can significantly boost model performance in both tasks. Specifically, it enables the models to generate more diverse and valid molecular structures and achieve higher property prediction accuracy than the existing single-modal datasets, which validates the value and potential of M^{3}-20M in supporting AI-driven drug design and discovery. The dataset is available at https://github.com/bz99bz/M-3.

We describe the accurate prediction of ligand-protein interaction (LPI) affinities, also known as drug-target interactions (DTI), with instruction fine-tuned pretrained generative small language models (SLMs). We achieved accurate predictions for a range of affinity values associated with ligand-protein interactions on out-of-sample data in a zero-shot setting. Only the SMILES string of the ligand and the amino acid sequence of the protein were used as the model inputs. Our results demonstrate a clear improvement over machine learning (ML) and free-energy perturbation (FEP+) based methods in accurately predicting a range of ligand-protein interaction affinities, which can be leveraged to further accelerate drug discovery campaigns against challenging therapeutic targets.

Structured hand gestures that incorporate visual motions and signs are used in sign language. Sign language is a valuable means of daily communication for individuals who are deaf or have speech impairments, but it is still rare among hearing people, and fewer are capable of understand it. Within the academic context, parents and teachers play a crucial role in supporting deaf students from childhood by facilitating their learning of sign language. In the last years, among all the teaching tools useful for learning sign language, the use of Virtual Reality (VR) has increased, as it has been demonstrated to improve retention, memory and attention during the learning process. The ISENSE project has been created to assist students with deafness during their academic life by proposing different technological tools for teaching sign language to the hearing community in the academic context. As part of the ISENSE project, this work aims to develop an application for Spanish and Italian sign language recognition that exploits the VR environment to quickly and easily create a comprehensive database of signs and an Artificial Intelligence (AI)-based software to accurately classify and recognize static and dynamic signs: from letters to sentences.

Developing therapeutics is a lengthy and expensive process that requires the satisfaction of many different criteria, and AI models capable of expediting the process would be invaluable. However, the majority of current AI approaches address only a narrowly defined set of tasks, often circumscribed within a particular domain. To bridge this gap, we introduce Tx-LLM, a generalist large language model (LLM) fine-tuned from PaLM-2 which encodes knowledge about diverse therapeutic modalities. Tx-LLM is trained using a collection of 709 datasets that target 66 tasks spanning various stages of the drug discovery pipeline. Using a single set of weights, Tx-LLM simultaneously processes a wide variety of chemical or biological entities(small molecules, proteins, nucleic acids, cell lines, diseases) interleaved with free-text, allowing it to predict a broad range of associated properties, achieving competitive with state-of-the-art (SOTA) performance on 43 out of 66 tasks and exceeding SOTA on 22. Among these, Tx-LLM is particularly powerful and exceeds best-in-class performance on average for tasks combining molecular SMILES representations with text such as cell line names or disease names, likely due to context learned during pretraining. We observe evidence of positive transfer between tasks with diverse drug types (e.g.,tasks involving small molecules and tasks involving proteins), and we study the impact of model size, domain finetuning, and prompting strategies on performance. We believe Tx-LLM represents an important step towards LLMs encoding biochemical knowledge and could have a future role as an end-to-end tool across the drug discovery development pipeline.

The proliferation of open Pre-trained Language Models (PTLMs) on model registry platforms like Hugging Face (HF) presents both opportunities and challenges for companies building products around them. Similar to traditional software dependencies, PTLMs continue to evolve after a release. However, the current state of release practices of PTLMs on model registry platforms are plagued by a variety of inconsistencies, such as ambiguous naming conventions and inaccessible model training documentation. Given the knowledge gap on current PTLM release practices, our empirical study uses a mixed-methods approach to analyze the releases of 52,227 PTLMs on the most well-known model registry, HF. Our results reveal 148 different naming practices for PTLM releases, with 40.87% of changes to model weight files not represented in the adopted name-based versioning practice or their documentation. In addition, we identified that the 52,227 PTLMs are derived from only 299 different base models (the modified original models used to create 52,227 PTLMs), with Fine-tuning and Quantization being the most prevalent modification methods applied to these base models. Significant gaps in release transparency, in terms of training dataset specifications and model card availability, still exist, highlighting the need for standardized documentation. While we identified a model naming practice explicitly differentiating between major and minor PTLM releases, we did not find any significant difference in the types of changes that went into either type of releases, suggesting that major/minor version numbers for PTLMs often are chosen arbitrarily. Our findings provide valuable insights to improve PTLM release practices, nudging the field towards more formal semantic versioning practices.

We present SignAvatars, the first large-scale, multi-prompt 3D sign language (SL) motion dataset designed to bridge the communication gap for Deaf and hard-of-hearing individuals. While there has been an exponentially growing number of research regarding digital communication, the majority of existing communication technologies primarily cater to spoken or written languages, instead of SL, the essential communication method for Deaf and hard-of-hearing communities. Existing SL datasets, dictionaries, and sign language production (SLP) methods are typically limited to 2D as annotating 3D models and avatars for SL is usually an entirely manual and labor-intensive process conducted by SL experts, often resulting in unnatural avatars. In response to these challenges, we compile and curate the SignAvatars dataset, which comprises 70,000 videos from 153 signers, totaling 8.34 million frames, covering both isolated signs and continuous, co-articulated signs, with multiple prompts including HamNoSys, spoken language, and words. To yield 3D holistic annotations, including meshes and biomechanically-valid poses of body, hands, and face, as well as 2D and 3D keypoints, we introduce an automated annotation pipeline operating on our large corpus of SL videos. SignAvatars facilitates various tasks such as 3D sign language recognition (SLR) and the novel 3D SL production (SLP) from diverse inputs like text scripts, individual words, and HamNoSys notation. Hence, to evaluate the potential of SignAvatars, we further propose a unified benchmark of 3D SL holistic motion production. We believe that this work is a significant step forward towards bringing the digital world to the Deaf and hard-of-hearing communities as well as people interacting with them.

Optical Chemical Structure Recognition (OCSR) is crucial for digitizing chemical knowledge by converting molecular images into machine-readable formats. While recent vision-language models (VLMs) have shown potential in this task, their image-captioning approach often struggles with complex molecular structures and inconsistent annotations. To overcome these challenges, we introduce GTR-Mol-VLM, a novel framework featuring two key innovations: (1) the Graph Traversal as Visual Chain of Thought mechanism that emulates human reasoning by incrementally parsing molecular graphs through sequential atom-bond predictions, and (2) the data-centric principle of Faithfully Recognize What You've Seen, which addresses the mismatch between abbreviated structures in images and their expanded annotations. To support model development, we constructed GTR-CoT-1.3M, a large-scale instruction-tuning dataset with meticulously corrected annotations, and introduced MolRec-Bench, the first benchmark designed for a fine-grained evaluation of graph-parsing accuracy in OCSR. Comprehensive experiments demonstrate that GTR-Mol-VLM achieves superior results compared to specialist models, chemistry-domain VLMs, and commercial general-purpose VLMs. Notably, in scenarios involving molecular images with functional group abbreviations, GTR-Mol-VLM outperforms the second-best baseline by approximately 14 percentage points, both in SMILES-based and graph-based metrics. We hope that this work will drive OCSR technology to more effectively meet real-world needs, thereby advancing the fields of cheminformatics and AI for Science. We will release GTR-CoT at https://github.com/opendatalab/GTR-CoT.

Recent large language models (LLMs) have shown indications of mathematical reasoning ability. However it has not been clear how they would fare on more challenging competition-level problems. And while self-generated verbalizations of intermediate reasoning steps (i.e., chain-of-thought prompting) have been shown to be helpful, whether LLMs can make use of helpful side information such as problem-specific hints has not been investigated before. In this paper, we propose a challenging benchmark dataset for enabling such analyses. The Concept and Hint-Annotated Math Problems (CHAMP) consists of high school math competition problems, annotated with concepts, or general math facts, and hints, or problem-specific tricks. These annotations allow us to explore the effects of additional information, such as relevant hints, misleading concepts, or related problems. This benchmark is difficult, with the best model only scoring 58.1% in standard settings. With concepts and hints, performance sometimes improves, indicating that some models can make use of such side information. We further annotate model-generated solutions for their correctness. Using this corpus, we find that models often arrive at the correct final answer through wrong reasoning steps. In addition, we test whether models are able to verify these solutions, and find that most models struggle. The dataset and code are available on the project website.

Recent advancements in Vision-Language Models (VLMs) have opened new possibilities in automatic grading of handwritten student responses, particularly in mathematics. However, a comprehensive study to test the ability of VLMs to evaluate and reason over handwritten content remains absent. To address this gap, we introduce FERMAT, a benchmark designed to assess the ability of VLMs to detect, localize and correct errors in handwritten mathematical content. FERMAT spans four key error dimensions - computational, conceptual, notational, and presentation - and comprises over 2,200 handwritten math solutions derived from 609 manually curated problems from grades 7-12 with intentionally introduced perturbations. Using FERMAT we benchmark nine VLMs across three tasks: error detection, localization, and correction. Our results reveal significant shortcomings in current VLMs in reasoning over handwritten text, with Gemini-1.5-Pro achieving the highest error correction rate (77%). We also observed that some models struggle with processing handwritten content, as their accuracy improves when handwritten inputs are replaced with printed text or images. These findings highlight the limitations of current VLMs and reveal new avenues for improvement. We release FERMAT and all the associated resources in the open-source to drive further research.

Translating natural languages into sign languages is a highly complex and underexplored task. Despite growing interest in accessibility and inclusivity, the development of robust translation systems remains hindered by the limited availability of parallel corpora which align natural language with sign language data. Existing methods often struggle to generalize in these data-scarce environments, as the few datasets available are typically domain-specific, lack standardization, or fail to capture the full linguistic richness of sign languages. To address this limitation, we propose Advanced Use of LLMs for Sign Language Translation (AulSign), a novel method that leverages Large Language Models via dynamic prompting and in-context learning with sample selection and subsequent sign association. Despite their impressive abilities in processing text, LLMs lack intrinsic knowledge of sign languages; therefore, they are unable to natively perform this kind of translation. To overcome this limitation, we associate the signs with compact descriptions in natural language and instruct the model to use them. We evaluate our method on both English and Italian languages using SignBank+, a recognized benchmark in the field, as well as the Italian LaCAM CNR-ISTC dataset. We demonstrate superior performance compared to state-of-the-art models in low-data scenario. Our findings demonstrate the effectiveness of AulSign, with the potential to enhance accessibility and inclusivity in communication technologies for underrepresented linguistic communities.

High-quality preference datasets are essential for training reward models that can effectively guide large language models (LLMs) in generating high-quality responses aligned with human preferences. As LLMs become stronger and better aligned, permissively licensed preference datasets, such as Open Assistant, HH-RLHF, and HelpSteer need to be updated to remain effective for reward modeling. Methods that distil preference data from proprietary LLMs such as GPT-4 have restrictions on commercial usage imposed by model providers. To improve upon both generated responses and attribute labeling quality, we release HelpSteer2, a permissively licensed preference dataset (CC-BY-4.0). Using a powerful internal base model trained on HelpSteer2, we are able to achieve the SOTA score (92.0%) on Reward-Bench's primary dataset, outperforming currently listed open and proprietary models, as of June 12th, 2024. Notably, HelpSteer2 consists of only ten thousand response pairs, an order of magnitude fewer than existing preference datasets (e.g., HH-RLHF), which makes it highly efficient for training reward models. Our extensive experiments demonstrate that reward models trained with HelpSteer2 are effective in aligning LLMs. In particular, we propose SteerLM 2.0, a model alignment approach that can effectively make use of the rich multi-attribute score predicted by our reward models. HelpSteer2 is available at https://huggingface.co/datasets/nvidia/HelpSteer2 and code is available at https://github.com/NVIDIA/NeMo-Aligner

This study addresses the gap in the literature concerning the comparative performance of LLMs in interpreting different types of figurative language across multiple languages. By evaluating LLMs using two multilingual datasets on simile and idiom interpretation, we explore the effectiveness of various prompt engineering strategies, including chain-of-thought, few-shot, and English translation prompts. We extend the language of these datasets to Persian as well by building two new evaluation sets. Our comprehensive assessment involves both closed-source (GPT-3.5, GPT-4o mini, Gemini 1.5), and open-source models (Llama 3.1, Qwen2), highlighting significant differences in performance across languages and figurative types. Our findings reveal that while prompt engineering methods are generally effective, their success varies by figurative type, language, and model. We also observe that open-source models struggle particularly with low-resource languages in similes. Additionally, idiom interpretation is nearing saturation for many languages, necessitating more challenging evaluations.

Sign Language Translation (SLT) is a challenging task due to its cross-domain nature, involving the translation of visual-gestural language to text. Many previous methods employ an intermediate representation, i.e., gloss sequences, to facilitate SLT, thus transforming it into a two-stage task of sign language recognition (SLR) followed by sign language translation (SLT). However, the scarcity of gloss-annotated sign language data, combined with the information bottleneck in the mid-level gloss representation, has hindered the further development of the SLT task. To address this challenge, we propose a novel Gloss-Free SLT based on Visual-Language Pretraining (GFSLT-VLP), which improves SLT by inheriting language-oriented prior knowledge from pre-trained models, without any gloss annotation assistance. Our approach involves two stages: (i) integrating Contrastive Language-Image Pre-training (CLIP) with masked self-supervised learning to create pre-tasks that bridge the semantic gap between visual and textual representations and restore masked sentences, and (ii) constructing an end-to-end architecture with an encoder-decoder-like structure that inherits the parameters of the pre-trained Visual Encoder and Text Decoder from the first stage. The seamless combination of these novel designs forms a robust sign language representation and significantly improves gloss-free sign language translation. In particular, we have achieved unprecedented improvements in terms of BLEU-4 score on the PHOENIX14T dataset (>+5) and the CSL-Daily dataset (>+3) compared to state-of-the-art gloss-free SLT methods. Furthermore, our approach also achieves competitive results on the PHOENIX14T dataset when compared with most of the gloss-based methods. Our code is available at https://github.com/zhoubenjia/GFSLT-VLP.

Few-shot font generation (FFG), which aims to generate a new font with a few examples, is gaining increasing attention due to the significant reduction in labor cost. A typical FFG pipeline considers characters in a standard font library as content glyphs and transfers them to a new target font by extracting style information from the reference glyphs. Most existing solutions explicitly disentangle content and style of reference glyphs globally or component-wisely. However, the style of glyphs mainly lies in the local details, i.e. the styles of radicals, components, and strokes together depict the style of a glyph. Therefore, even a single character can contain different styles distributed over spatial locations. In this paper, we propose a new font generation approach by learning 1) the fine-grained local styles from references, and 2) the spatial correspondence between the content and reference glyphs. Therefore, each spatial location in the content glyph can be assigned with the right fine-grained style. To this end, we adopt cross-attention over the representation of the content glyphs as the queries and the representations of the reference glyphs as the keys and values. Instead of explicitly disentangling global or component-wise modeling, the cross-attention mechanism can attend to the right local styles in the reference glyphs and aggregate the reference styles into a fine-grained style representation for the given content glyphs. The experiments show that the proposed method outperforms the state-of-the-art methods in FFG. In particular, the user studies also demonstrate the style consistency of our approach significantly outperforms previous methods.

Understanding the chemical structure from a graphical representation of a molecule is a challenging image caption task that would greatly benefit molecule-centric scientific discovery. Variations in molecular images and caption subtasks pose a significant challenge in both image representation learning and task modeling. Yet, existing methods only focus on a specific caption task that translates a molecular image into its graph structure, i.e., OCSR. In this paper, we propose the Optical Chemical Structure Understanding (OCSU) task, which extends OCSR to molecular image caption from motif level to molecule level and abstract level. We present two approaches for that, including an OCSR-based method and an end-to-end OCSR-free method. The proposed Double-Check achieves SOTA OCSR performance on real-world patent and journal article scenarios via attentive feature enhancement for local ambiguous atoms. Cascading with SMILES-based molecule understanding methods, it can leverage the power of existing task-specific models for OCSU. While Mol-VL is an end-to-end optimized VLM-based model. An OCSU dataset, Vis-CheBI20, is built based on the widely used CheBI20 dataset for training and evaluation. Extensive experimental results on Vis-CheBI20 demonstrate the effectiveness of the proposed approaches. Improving OCSR capability can lead to a better OCSU performance for OCSR-based approach, and the SOTA performance of Mol-VL demonstrates the great potential of end-to-end approach.

Facial landmark detection is a vital step for numerous facial image analysis applications. Although some deep learning-based methods have achieved good performances in this task, they are often not suitable for running on mobile devices. Such methods rely on networks with many parameters, which makes the training and inference time-consuming. Training lightweight neural networks such as MobileNets are often challenging, and the models might have low accuracy. Inspired by knowledge distillation (KD), this paper presents a novel loss function to train a lightweight Student network (e.g., MobileNetV2) for facial landmark detection. We use two Teacher networks, a Tolerant-Teacher and a Tough-Teacher in conjunction with the Student network. The Tolerant-Teacher is trained using Soft-landmarks created by active shape models, while the Tough-Teacher is trained using the ground truth (aka Hard-landmarks) landmark points. To utilize the facial landmark points predicted by the Teacher networks, we define an Assistive Loss (ALoss) for each Teacher network. Moreover, we define a loss function called KD-Loss that utilizes the facial landmark points predicted by the two pre-trained Teacher networks (EfficientNet-b3) to guide the lightweight Student network towards predicting the Hard-landmarks. Our experimental results on three challenging facial datasets show that the proposed architecture will result in a better-trained Student network that can extract facial landmark points with high accuracy.

Doctors typically write in incomprehensible handwriting, making it difficult for both the general public and some pharmacists to understand the medications they have prescribed. It is not ideal for them to write the prescription quietly and methodically because they will be dealing with dozens of patients every day and will be swamped with work.As a result, their handwriting is illegible. This may result in reports or prescriptions consisting of short forms and cursive writing that a typical person or pharmacist won't be able to read properly, which will cause prescribed medications to be misspelled. However, some individuals are accustomed to writing prescriptions in regional languages because we all live in an area with a diversity of regional languages. It makes analyzing the content much more challenging. So, in this project, we'll use a recognition system to build a tool that can translate the handwriting of physicians in any language. This system will be made into an application which is fully autonomous in functioning. As the user uploads the prescription image the program will pre-process the image by performing image pre-processing, and word segmentations initially before processing the image for training. And it will be done for every language we require the model to detect. And as of the deduction model will be made using deep learning techniques including CNN, RNN, and LSTM, which are utilized to train the model. To match words from various languages that will be written in the system, Unicode will be used. Furthermore, fuzzy search and market basket analysis are employed to offer an end result that will be optimized from the pharmaceutical database and displayed to the user as a structured output.

Health experts assert that hope plays a crucial role in enhancing individuals' physical and mental well-being, facilitating their recovery, and promoting restoration. Hope speech refers to comments, posts and other social media messages that offer support, reassurance, suggestions, inspiration, and insight. The detection of hope speech involves the analysis of such textual content, with the aim of identifying messages that invoke positive emotions in people. Our study aims to find computationally efficient yet comparable/superior methods for hope speech detection. We also make our codebase public at https://github.com/aflah02/Hope_Speech_Detection

The rise of social media and online communication platforms has led to the spread of Arabic textual posts and memes as a key form of digital expression. While these contents can be humorous and informative, they are also increasingly being used to spread offensive language and hate speech. Consequently, there is a growing demand for precise analysis of content in Arabic text and memes. This paper explores the potential of large language models to effectively identify hope, hate speech, offensive language, and emotional expressions within such content. We evaluate the performance of base LLMs, fine-tuned LLMs, and pre-trained embedding models. The evaluation is conducted using a dataset of Arabic textual speech and memes proposed in the ArabicNLP MAHED 2025 challenge. The results underscore the capacity of LLMs such as GPT-4o-mini, fine-tuned with Arabic textual speech, and Gemini Flash 2.5, fine-tuned with Arabic memes, to deliver the superior performance. They achieve up to 72.1%, 57.8%, and 79.6% macro F1 scores for tasks 1, 2, and 3, respectively, and secure first place overall in the Mahed 2025 challenge. The proposed solutions offer a more nuanced understanding of both text and memes for accurate and efficient Arabic content moderation systems.

The lack of standardized evaluation benchmarks in the medical domain for text inputs can be a barrier to widely adopting and leveraging the potential of natural language models for health-related downstream tasks. This paper revisited an openly available MIMIC-IV benchmark for electronic health records (EHRs) to address this issue. First, we integrate the MIMIC-IV data within the Hugging Face datasets library to allow an easy share and use of this collection. Second, we investigate the application of templates to convert EHR tabular data to text. Experiments using fine-tuned and zero-shot LLMs on the mortality of patients task show that fine-tuned text-based models are competitive against robust tabular classifiers. In contrast, zero-shot LLMs struggle to leverage EHR representations. This study underlines the potential of text-based approaches in the medical field and highlights areas for further improvement.

Retrosynthesis planning poses a formidable challenge in the organic chemical industry, particularly in pharmaceuticals. Single-step retrosynthesis prediction, a crucial step in the planning process, has witnessed a surge in interest in recent years due to advancements in AI for science. Various deep learning-based methods have been proposed for this task in recent years, incorporating diverse levels of additional chemical knowledge dependency. This paper introduces UAlign, a template-free graph-to-sequence pipeline for retrosynthesis prediction. By combining graph neural networks and Transformers, our method can more effectively leverage the inherent graph structure of molecules. Based on the fact that the majority of molecule structures remain unchanged during a chemical reaction, we propose a simple yet effective SMILES alignment technique to facilitate the reuse of unchanged structures for reactant generation. Extensive experiments show that our method substantially outperforms state-of-the-art template-free and semi-template-based approaches. Importantly, Our template-free method achieves effectiveness comparable to, or even surpasses, established powerful template-based methods. Scientific contribution: We present a novel graph-to-sequence template-free retrosynthesis prediction pipeline that overcomes the limitations of Transformer-based methods in molecular representation learning and insufficient utilization of chemical information. We propose an unsupervised learning mechanism for establishing product-atom correspondence with reactant SMILES tokens, achieving even better results than supervised SMILES alignment methods. Extensive experiments demonstrate that UAlign significantly outperforms state-of-the-art template-free methods and rivals or surpasses template-based approaches, with up to 5\% (top-5) and 5.4\% (top-10) increased accuracy over the strongest baseline.

Multimodal large language models (MLLMs) have made impressive progress in many applications in recent years. However, chemical MLLMs that can handle cross-modal understanding and generation remain underexplored. To fill this gap, in this paper, we propose ChemMLLM, a unified chemical multimodal large language model for molecule understanding and generation. Also, we design five multimodal tasks across text, molecular SMILES strings, and image, and curate the datasets. We benchmark ChemMLLM against a range of general leading MLLMs and Chemical LLMs on these tasks. Experimental results show that ChemMLLM achieves superior performance across all evaluated tasks. For example, in molecule image optimization task, ChemMLLM outperforms the best baseline (GPT-4o) by 118.9\% (4.27 vs 1.95 property improvement). The code is publicly available at https://github.com/bbsbz/ChemMLLM.git.

Predicting context-dependent and non-literal utterances like sarcastic and ironic expressions still remains a challenging task in NLP, as it goes beyond linguistic patterns, encompassing common sense and shared knowledge as crucial components. To capture complex morpho-syntactic features that can usually serve as indicators for irony or sarcasm across dynamic contexts, we propose a model that uses character-level vector representations of words, based on ELMo. We test our model on 7 different datasets derived from 3 different data sources, providing state-of-the-art performance in 6 of them, and otherwise offering competitive results.

Sarcasm is often expressed through several verbal and non-verbal cues, e.g., a change of tone, overemphasis in a word, a drawn-out syllable, or a straight looking face. Most of the recent work in sarcasm detection has been carried out on textual data. In this paper, we argue that incorporating multimodal cues can improve the automatic classification of sarcasm. As a first step towards enabling the development of multimodal approaches for sarcasm detection, we propose a new sarcasm dataset, Multimodal Sarcasm Detection Dataset (MUStARD), compiled from popular TV shows. MUStARD consists of audiovisual utterances annotated with sarcasm labels. Each utterance is accompanied by its context of historical utterances in the dialogue, which provides additional information on the scenario where the utterance occurs. Our initial results show that the use of multimodal information can reduce the relative error rate of sarcasm detection by up to 12.9% in F-score when compared to the use of individual modalities. The full dataset is publicly available for use at https://github.com/soujanyaporia/MUStARD

This paper presents Att-HACK, the first large database of acted speech with social attitudes. Available databases of expressive speech are rare and very often restricted to the primary emotions: anger, joy, sadness, fear. This greatly limits the scope of the research on expressive speech. Besides, a fundamental aspect of speech prosody is always ignored and missing from such databases: its variety, i.e. the possibility to repeat an utterance while varying its prosody. This paper represents a first attempt to widen the scope of expressivity in speech, by providing a database of acted speech with social attitudes: friendly, seductive, dominant, and distant. The proposed database comprises 25 speakers interpreting 100 utterances in 4 social attitudes, with 3-5 repetitions each per attitude for a total of around 30 hours of speech. The Att-HACK is freely available for academic research under a Creative Commons Licence.

Formulas involving fundamental mathematical constants had a great impact on various fields of science and mathematics, for example aiding in proofs of irrationality of constants. However, the discovery of such formulas has historically remained scarce, often perceived as an act of mathematical genius by great mathematicians such as Ramanujan, Euler, and Gauss. Recent efforts to automate the discovery of formulas for mathematical constants, such as the Ramanujan Machine project, relied on exhaustive search. Despite several successful discoveries, exhaustive search remains limited by the space of options that can be covered and by the need for vast amounts of computational resources. Here we propose a fundamentally different method to search for conjectures on mathematical constants: through analysis of integer sequences. We introduce the Enumerated Signed-continued-fraction Massey Approve (ESMA) algorithm, which builds on the Berlekamp-Massey algorithm to identify patterns in integer sequences that represent mathematical constants. The ESMA algorithm found various known formulas for e, e^2, tan(1), and ratios of values of Bessel functions. The algorithm further discovered a large number of new conjectures for these constants, some providing simpler representations and some providing faster numerical convergence than the corresponding simple continued fractions. Along with the algorithm, we present mathematical tools for manipulating continued fractions. These connections enable us to characterize what space of constants can be found by ESMA and quantify its algorithmic advantage in certain scenarios. Altogether, this work continues in the development of augmenting mathematical intuition by computer algorithms, to help reveal mathematical structures and accelerate mathematical research.

Tumor documentation in Germany is largely done manually, requiring reading patient records and entering data into structured databases. Large language models (LLMs) could potentially enhance this process by improving efficiency and reliability. This evaluation tests eleven different open source LLMs with sizes ranging from 1-70 billion model parameters on three basic tasks of the tumor documentation process: identifying tumor diagnoses, assigning ICD-10 codes, and extracting the date of first diagnosis. For evaluating the LLMs on these tasks, a dataset of annotated text snippets based on anonymized doctors' notes from urology was prepared. Different prompting strategies were used to investigate the effect of the number of examples in few-shot prompting and to explore the capabilities of the LLMs in general. The models Llama 3.1 8B, Mistral 7B, and Mistral NeMo 12 B performed comparably well in the tasks. Models with less extensive training data or having fewer than 7 billion parameters showed notably lower performance, while larger models did not display performance gains. Examples from a different medical domain than urology could also improve the outcome in few-shot prompting, which demonstrates the ability of LLMs to handle tasks needed for tumor documentation. Open source LLMs show a strong potential for automating tumor documentation. Models from 7-12 billion parameters could offer an optimal balance between performance and resource efficiency. With tailored fine-tuning and well-designed prompting, these models might become important tools for clinical documentation in the future. The code for the evaluation is available from https://github.com/stefan-m-lenz/UroLlmEval. We also release the dataset as a new valuable resource that addresses the shortage of authentic and easily accessible benchmarks in German-language medical NLP.

Euphemisms have not received much attention in natural language processing, despite being an important element of polite and figurative language. Euphemisms prove to be a difficult topic, not only because they are subject to language change, but also because humans may not agree on what is a euphemism and what is not. Nevertheless, the first step to tackling the issue is to collect and analyze examples of euphemisms. We present a corpus of potentially euphemistic terms (PETs) along with example texts from the GloWbE corpus. Additionally, we present a subcorpus of texts where these PETs are not being used euphemistically, which may be useful for future applications. We also discuss the results of multiple analyses run on the corpus. Firstly, we find that sentiment analysis on the euphemistic texts supports that PETs generally decrease negative and offensive sentiment. Secondly, we observe cases of disagreement in an annotation task, where humans are asked to label PETs as euphemistic or not in a subset of our corpus text examples. We attribute the disagreement to a variety of potential reasons, including if the PET was a commonly accepted term (CAT).

Recently, the strong text creation ability of Large Language Models(LLMs) has given rise to many tools for assisting paper reading or even writing. However, the weak diagram analysis abilities of LLMs or Multimodal LLMs greatly limit their application scenarios, especially for scientific academic paper writing. In this work, towards a more versatile copilot for academic paper writing, we mainly focus on strengthening the multi-modal diagram analysis ability of Multimodal LLMs. By parsing Latex source files of high-quality papers, we carefully build a multi-modal diagram understanding dataset M-Paper. By aligning diagrams in the paper with related paragraphs, we construct professional diagram analysis samples for training and evaluation. M-Paper is the first dataset to support joint comprehension of multiple scientific diagrams, including figures and tables in the format of images or Latex codes. Besides, to better align the copilot with the user's intention, we introduce the `outline' as the control signal, which could be directly given by the user or revised based on auto-generated ones. Comprehensive experiments with a state-of-the-art Mumtimodal LLM demonstrate that training on our dataset shows stronger scientific diagram understanding performance, including diagram captioning, diagram analysis, and outline recommendation. The dataset, code, and model are available at https://github.com/X-PLUG/mPLUG-DocOwl/tree/main/PaperOwl.

We report on a new, simple, modular, and flexible approach for automated generation of illustrations for (readable) synthetic geometry proofs. The underlying proofs are generated using the Larus automated prover for coherent logic, and corresponding illustrations are generated in the GCLC language. Animated illustrations are also supported.

Large language models (LLMs) have recently achieved remarkable success in generating rigorous mathematical proofs, with "AI for Math" emerging as a vibrant field of research (Ju et al., 2026). While these models have mastered competition-level benchmarks like the International Mathematical Olympiad (Huang et al., 2025; Duan et al., 2025) and show promise in research applications through auto-formalization (Wang et al., 2025), their deployment via lightweight, natural-language pipelines for research problems remains underexplored. In this work, we demonstrate that next-generation models (e.g., Gemini 3 Pro, GPT-5.2 Pro), when integrated into a streamlined automated pipeline optimized for citation-based verification, can solve sophisticated research-grade problems. We evaluate our pipeline on two novel datasets: (1) the ICCM (2025) problem sets (comparable to the S.-T. Yau College Student Mathematics Contest) proposed by leading mathematicians (Shanghai Math Challenge, 2026), and (2) the "First Proof" problem set (Abouzaid et al., 2026), consisting of previously unpublished research questions. Our pipeline generated candidate proofs for all problems in the first two ICCM sets and the "First Proof" set. The solutions for the first two ICCM sets and Problem 4 of the "First Proof" set have been fully verified by our team. All generated proofs have been submitted to the official organization, and our generated results are publicly available at https://github.com/ml1301215/question_sets-test_results. We have open-sourced the code and developed a user-friendly UI for this workflow, accessible at https://github.com/ml1301215/research-math-assistant.

The introduction of the MUStARD dataset, and its emotion recognition extension MUStARD++, have identified sarcasm to be a multi-modal phenomenon -- expressed not only in natural language text, but also through manners of speech (like tonality and intonation) and visual cues (facial expression). With this work, we aim to perform a rigorous benchmarking of the MUStARD++ dataset by considering state-of-the-art language, speech, and visual encoders, for fully utilizing the totality of the multi-modal richness that it has to offer, achieving a 2\% improvement in macro-F1 over the existing benchmark. Additionally, to cure the imbalance in the `sarcasm type' category in MUStARD++, we propose an extension, which we call MUStARD++ Balanced, benchmarking the same with instances from the extension split across both train and test sets, achieving a further 2.4\% macro-F1 boost. The new clips were taken from a novel source -- the TV show, House MD, which adds to the diversity of the dataset, and were manually annotated by multiple annotators with substantial inter-annotator agreement in terms of Cohen's kappa and Krippendorf's alpha. Our code, extended data, and SOTA benchmark models are made public.

Docking is a crucial component in drug discovery aimed at predicting the binding conformation and affinity between small molecules and target proteins. ML-based docking has recently emerged as a prominent approach, outpacing traditional methods like DOCK and AutoDock Vina in handling the growing scale and complexity of molecular libraries. However, the availability of comprehensive and user-friendly datasets for training and benchmarking ML-based docking algorithms remains limited. We introduce Smiles2Dock, an open large-scale multi-task dataset for molecular docking. We created a framework combining P2Rank and AutoDock Vina to dock 1.7 million ligands from the ChEMBL database against 15 AlphaFold proteins, giving us more than 25 million protein-ligand binding scores. The dataset leverages a wide range of high-accuracy AlphaFold protein models, encompasses a diverse set of biologically relevant compounds and enables researchers to benchmark all major approaches for ML-based docking such as Graph, Transformer and CNN-based methods. We also introduce a novel Transformer-based architecture for docking scores prediction and set it as an initial benchmark for our dataset. Our dataset and code are publicly available to support the development of novel ML-based methods for molecular docking to advance scientific research in this field.