相关论文: Breaking Bad Molecules: Are MLLMs Ready for Struct…

Code repair is a fundamental task in software development, facilitating efficient bug resolution and software maintenance. Although large language models (LLMs) have demonstrated considerable potential in automated code repair, their…

Algorithmic bias often arises as a result of differential subgroup validity, in which predictive relationships vary across groups. For example, in toxic language detection, comments targeting different demographic groups can vary markedly…

Multimodal large language models (LLMs) are increasingly used to generate dermatology diagnostic narratives directly from images. However, reliable evaluation remains the primary bottleneck for responsible clinical deployment. We introduce…

There is a growing interest in the role that LLMs play in chemistry which lead to an increased focus on the development of LLMs benchmarks tailored to chemical domains to assess the performance of LLMs across a spectrum of chemical tasks…

There is vivid research on adapting Large Language Models (LLMs) to perform a variety of tasks in high-stakes domains such as healthcare. Despite their popularity, there is a lack of understanding of the extent and contributing factors that…

Large Language Models (LLMs) have achieved remarkable success in code generation, and the race to improve their performance has become a central focus of AI research. Benchmarks and leaderboards are increasingly popular, offering…

Large Language Models (LLMs) have recently demonstrated remarkable performance in general tasks across various fields. However, their effectiveness within specific domains such as drug development remains challenges. To solve these…

Molecules play a crucial role in biomedical research and discovery, particularly in the field of small molecule drug development. Given the rapid advancements in large language models, especially the recent emergence of reasoning models, it…

Large Language Models demonstrate substantial promise for advancing scientific discovery, yet their deployment in disciplines demanding factual precision and specialized domain constraints presents significant challenges. Within molecular…

Drug repurposing is often framed as a candidate identification task, but existing approaches provide limited guidance for distinguishing biologically plausible candidates from historically well-connected ones. Here we introduce DrugKLM, a…

A persistent challenge in machine learning for scientific applications is jointly achieving prediction and understanding. Statistical models excel on structured data but operate as black boxes, while existing interpretability methods are…

Toxicity detection in multimodal text-image content faces growing challenges, especially with multimodal implicit toxicity, where each modality appears benign on its own but conveys hazard when combined. Multimodal implicit toxicity appears…

The significant advancements in Large Language Models (LLMs) have resulted in their widespread adoption across various tasks within Software Engineering (SE), including vulnerability detection and repair. Numerous studies have investigated…

Current benchmarks for evaluating the chemical reasoning capabilities of Large Language Models (LLMs) are limited by oversimplified tasks, lack of process-level evaluation, and misalignment with expert-level chemistry skills. To address…

This technical report aims to fill a deficiency in the assessment of large multimodal models (LMMs) by specifically examining the self-consistency of their outputs when subjected to common corruptions. We investigate the cross-modal…

Optimization modeling underpins decision-making in logistics, manufacturing, energy, and finance, yet translating natural-language requirements into correct optimization formulations and solver-executable code remains labor-intensive.…

Predictive analysis is a cornerstone of modern decision-making, with applications in various domains. Large Language Models (LLMs) have emerged as powerful tools in enabling nuanced, knowledge-intensive conversations, thus aiding in complex…

Multimodal Large Language Models (MLLMs) have enabled transformative advancements across diverse applications but remain susceptible to safety threats, especially jailbreak attacks that induce harmful outputs. To systematically evaluate and…

Large Language Models (LLM) benchmarks tell us when models fail, but not why they fail. A wrong answer on a reasoning dataset may stem from formatting issues, calculation errors, or dataset noise rather than weak reasoning. Without…

The extraction of molecular structures and reaction data from scientific documents is challenging due to their varied, unstructured chemical formats and complex document layouts. To address this, we introduce MolMole, a vision-based deep…