相关论文: Polymer-Agent: Large Language Model Agent for Poly…

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…

The discovery of polymers with targeted properties is challenged by the vast chemical design space and the limited availability of consistent, high-quality data across multiple properties. In this work, an integrated polymer informatics…

Materials discovery requires navigating vast chemical and structural spaces while satisfying multiple, often conflicting, objectives. We present LLM-guided Evolution for MAterials discovery (LLEMA), a unified framework that couples the…

Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous…

The convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan,…

Drug discovery remains a formidable challenge: more than 90 percent of candidate molecules fail in clinical evaluation, and development costs often exceed one billion dollars per approved therapy. Disparate data streams, from genomics and…

Polymers are widely-studied materials with diverse properties and applications determined by different molecular structures. It is essential to represent these structures clearly and explore the full space of achievable chemical designs.…

A burgeoning area within reinforcement learning (RL) is the design of sequential decision-making agents centered around large language models (LLMs). While autonomous decision-making agents powered by modern LLMs could facilitate numerous…

Large language models (LLMs) have exhibited remarkable capabilities across diverse open-domain tasks, yet their application in specialized domains such as civil engineering remains largely unexplored. This paper starts bridging this gap by…

Synthetic polymers are versatile and widely used materials. Similar to small organic molecules, a large chemical space of such materials is hypothetically accessible. Computational property prediction and virtual screening can accelerate…

Accurate and efficient prediction of polymer properties is of key importance for polymer design. Traditional experimental tools and density function theory (DFT)-based simulations for polymer property evaluation, are both expensive and…

Drug discovery frequently loses momentum when data, expertise, and tools are scattered, slowing design cycles. To shorten this loop we built a hierarchical, tool using agent framework that automates molecular optimisation. A Principal…

Artificial Intelligence models have demonstrated significant success in diagnosing skin diseases, including cancer, showing the potential to assist clinicians in their analysis. However, the interpretability of model predictions must be…

Large language models (LLMs) achieve impressive results over various tasks, and ever-expanding public repositories contain an abundance of pre-trained models. Therefore, identifying the best-performing LLM for a given task is a significant…

Large Language Models (LLMs) have shown promise in assisting molecular property prediction tasks but often rely on human-crafted prompts and chain-of-thought templates. While recent advanced large reasoning models like DeepSeek-R1 employ…

The design of alloys is a multi-scale problem that requires a holistic approach that involves retrieving relevant knowledge, applying advanced computational methods, conducting experimental validations, and analyzing the results, a process…

Recommender systems are essential components of many online platforms, yet traditional approaches still struggle with understanding complex user preferences and providing explainable recommendations. The emergence of Large Language Model…

Accurate prediction of polymer properties is essential for materials design, but remains challenging due to data scarcity, diverse polymer representations, and the lack of systematic evaluation across modelling choices. Here, we present…

Prompt design and engineering has rapidly become essential for maximizing the potential of large language models. In this paper, we introduce core concepts, advanced techniques like Chain-of-Thought and Reflection, and the principles behind…

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…