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

Large language models (LLMs) have demonstrated broad utility across molecular domains, spanning drug discovery and materials design. Analyzing LLMs' latent representations is crucial for elucidating their underlying mechanisms, improving…

Large Language Models (LLMs) have the potential to accelerate small molecule drug design due to their ability to reason about information from diverse sources and formats. However, their practical utility remains unclear due to the lack of…

We address a not-widely-recognized subset of exploratory search, where a user sets out on a typically long "search quest" for the perfect wedding dress, overlooked research topic, killer company idea, etc. The first few outputs of current…

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…

Molecule generation and optimization is a fundamental task in chemical domain. The rapid development of intelligent tools, especially large language models (LLMs) with powerful knowledge reserves and interactive capabilities, has provided…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

Analogical reasoning, the transfer of relational structures across contexts (e.g., planet is to sun as electron is to nucleus), is fundamental to scientific discovery. Yet human insight is often constrained by domain expertise and…

Large language models (LLMs) are introducing a paradigm shift in molecular discovery by enabling text-guided interaction with chemical spaces through natural language, symbolic notations, with emerging extensions to incorporate multi-modal…

Molecular design involves an enormous and irregular search space, where traditional optimizers such as Bayesian optimization, genetic algorithms, and generative models struggle to leverage expert knowledge or handle complex feedback.…

Structure-Based Drug Design (SBDD) has revolutionized drug discovery by enabling the rational design of molecules for specific protein targets. Despite significant advancements in improving docking scores, advanced 3D-SBDD generative models…

Large Language Models (LLMs) possess general world knowledge but often struggle to generate precise predictions in structured, domain-specific contexts such as simulations. These limitations arise from their inability to ground their broad,…

The integration of Large Language Models (LLMs) into the drug discovery and development field marks a significant paradigm shift, offering novel methodologies for understanding disease mechanisms, facilitating drug discovery, and optimizing…

This paper demonstrates that language models are strong structure-based protein designers. We present LM-Design, a generic approach to reprogramming sequence-based protein language models (pLMs), that have learned massive sequential…

Text embeddings have become an essential part of a variety of language applications. However, methods for interpreting, exploring and reversing embedding spaces are limited, reducing transparency and precluding potentially valuable…

Objective: This study investigates the potential of Large Language Models (LLMs) as an alternative to human expert elicitation for extracting structured causal knowledge and facilitating causal modeling in biometric and healthcare…

Large Language models (LLMs) have emerged as powerful tools for addressing challenges across diverse domains. Notably, recent studies have demonstrated that large language models significantly enhance the efficiency of biomolecular analysis…

The study of biological materials and bio-inspired materials science is well established; however, surprisingly little knowledge has been systematically translated to engineering solutions. To accelerate discovery and guide insights, an…

Large Language Models (LLMs) have been shown to encode clinical knowledge. Many evaluations, however, rely on structured question-answer benchmarks, overlooking critical challenges of interpreting and reasoning about unstructured clinical…

Large Language Models (LLMs) have made great strides in areas such as language processing and computer vision. Despite the emergence of diverse techniques to improve few-shot learning capacity, current LLMs fall short in handling the…

Materials design often relies on human-generated hypotheses, a process inherently limited by cognitive constraints such as knowledge gaps and limited ability to integrate and extract knowledge implications, particularly when…