相关论文: Empowering LLMs for Structure-Based Drug Design vi…

Proteins adopt multiple structural conformations to perform their diverse biological functions, and understanding these conformations is crucial for advancing drug discovery. Traditional physics-based simulation methods often struggle with…

The field of efficient Large Language Model (LLM) inference is rapidly evolving, presenting a unique blend of opportunities and challenges. Although the field has expanded and is vibrant, there hasn't been a concise framework that analyzes…

Discovering new materials can have significant scientific and technological implications but remains a challenging problem today due to the enormity of the chemical space. Recent advances in machine learning have enabled data-driven methods…

This work presents an analytical framework for the design and analysis of LLM-based algorithms, i.e., algorithms that contain one or multiple calls of large language models (LLMs) as sub-routines and critically rely on the capabilities of…

The use of large language models (LLMs) in qualitative analysis offers enhanced efficiency but raises questions about their alignment with the contextual nature of research for design (RfD). This research examines the trustworthiness of…

Large language models (LLMs) have been widely adopted due to their remarkable performance across various applications, driving the accelerated development of a large number of diverse models. However, these individual LLMs show limitations…

Large language models (LLMs) have demonstrated remarkable capabilities across various domains, yet their application to relational deep learning (RDL) remains underexplored. Existing approaches adapt LLMs by traversing relational links…

Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box…

Large language models (LLMs) are in the ascendancy for research in drug discovery, offering unprecedented opportunities to reshape drug research by accelerating hypothesis generation, optimizing candidate prioritization, and enabling more…

Reinforcement learning algorithms typically struggle in the absence of a dense, well-shaped reward function. Intrinsically motivated exploration methods address this limitation by rewarding agents for visiting novel states or transitions,…

Active learning (AL) accelerates scientific discovery by prioritizing the most informative experiments, but traditional machine learning (ML) models used in AL suffer from cold-start limitations and domain-specific feature engineering,…

Large Language Models (LLMs) are reshaping many aspects of materials science and chemistry research, enabling advances in molecular property prediction, materials design, scientific automation, knowledge extraction, and more. Recent…

Large language models (LLMs) have demonstrated emergent abilities in text generation, question answering, and reasoning, facilitating various tasks and domains. Despite their proficiency in various tasks, LLMs like PaLM 540B and Llama-3.1…

Large language models (LLMs) integrated with autonomous agents hold significant potential for advancing scientific discovery through automated reasoning and task execution. However, applying LLM agents to drug discovery is still constrained…

The drug development process necessitates that pharmacologists undertake various tasks, such as reviewing literature, formulating hypotheses, designing experiments, and interpreting results. Each stage requires accessing and querying vast…

Large Language Models (LLMs) have attracted extensive attention due to their remarkable performance across various tasks. However, the substantial computational and memory requirements of LLM inference pose challenges for deployment in…

Designing proteins de novo with tailored structural, physicochemical, and functional properties remains a grand challenge in biotechnology, medicine, and materials science, due to the vastness of sequence space and the complex coupling…

Predicting molecular properties is a critical component of drug discovery. Recent advances in deep learning, particularly Graph Neural Networks (GNNs), have enabled end-to-end learning from molecular structures, reducing reliance on manual…

Protein language models (PLMs) have shown promise in improving the understanding of protein sequences, contributing to advances in areas such as function prediction and protein engineering. However, training these models from scratch…

We present a modular framework powered by large language models (LLMs) that automates and streamlines key tasks across the early-stage computational drug discovery pipeline. By combining LLM reasoning with domain-specific tools, the…