Related papers: DrugR: Optimizing Molecular Drugs through LLM-base…

Chemical process optimization maximizes production efficiency and economic performance, but optimization algorithms, including gradient-based solvers, numerical methods, and parameter grid searches, become impractical when operating…

We propose a novel framework for comprehending the reasoning capabilities of large language models (LLMs) through the perspective of meta-learning. By conceptualizing reasoning trajectories as pseudo-gradient descent updates to the LLM's…

Generative retrieval (GR) is an emerging paradigm that leverages large language models (LLMs) to autoregressively generate document identifiers (docids) relevant to a given query. Prior works have focused on leveraging the generative…

Large Language Models (LLMs) have shown remarkable performance in various natural language processing tasks but face challenges in mathematical reasoning, where complex problem-solving requires both linguistic understanding and mathematical…

To protect patient safety, modern pharmaceutical complexity demands strict prescription verification. We offer a new approach - Rx Strategist - that makes use of knowledge graphs and different search strategies to enhance the power of Large…

Retrieval-Augmented Generation (RAG) has been shown to enhance the factual accuracy of Large Language Models (LLMs), but existing methods often suffer from limited reasoning capabilities in effectively using the retrieved evidence,…

Recent advances in large language models (LLMs) have enabled molecular reasoning for property prediction. However, toxicity arises from complex biological mechanisms beyond chemical structure, necessitating mechanistic reasoning for…

Large Language Models (LLMs) have shown growing potential in molecular sciences, but they often produce chemically inaccurate descriptions and struggle to recognize or justify potential errors. This raises important concerns about their…

Large language models (LLMs) represent a significant advancement in integrating physical robots with AI-driven systems. We showcase the capabilities of our framework within the context of the real-world household competition. This research…

Large Reasoning Models (LRMs) significantly improve the reasoning ability of Large Language Models (LLMs) by learning to reason, exhibiting promising performance in solving complex tasks. However, their deliberative reasoning process leads…

Recent advancements in Large Language Models (LLMs) have demonstrated significant promise in clinical diagnosis. However, current models struggle to emulate the iterative, diagnostic hypothesis-driven reasoning of real clinical scenarios.…

While large language models (LLMs) have demonstrated impressive performance in question-answering tasks, their performance is limited when the questions require knowledge that is not included in the model's training data and can only be…

Recovering the structure of causal graphical models from observational data is an essential yet challenging task for causal discovery in scientific scenarios. Domain-specific causal discovery usually relies on expert validation or prior…

Large language models (LLMs) have emerged as powerful tools in chemistry, significantly impacting molecule design, property prediction, and synthesis optimization. This review highlights LLM capabilities in these domains and their potential…

Recent agent-based recommendation frameworks aim to simulate user behaviors by incorporating memory mechanisms and prompting strategies, but they struggle with hallucinating non-existent items and full-catalog ranking. Besides, a largely…

Large Language Models (LLMs), despite their remarkable capabilities, rely on singular, pre-dominant reasoning paradigms, hindering their performance on intricate problems that demand diverse cognitive strategies. To address this, we…

Recent advances in Large Language Models (LLMs) have led to remarkable progresses in medical consultation. However, existing medical LLMs overlook the essential role of Electronic Health Records (EHR) and focus primarily on diagnosis…

Large Language Models (LLMs) with their strong task-handling capabilities have shown remarkable advancements across a spectrum of fields, moving beyond natural language understanding. However, their proficiency within the chemistry domain…

The current paradigm of evaluating Large Language Models (LLMs) through static benchmarks comes with significant limitations, such as vulnerability to data contamination and a lack of adaptability to the evolving capabilities of LLMs.…

The differential diagnosis of neurodegenerative dementias is a challenging clinical task, mainly because of the overlap in symptom presentation and the similarity of patterns observed in structural neuroimaging. To improve diagnostic…