相关论文: Mol-Debate: Multi-Agent Debate Improves Structural…

Large Language Models (LLMs) are being increasingly used as autonomous agents in complex reasoning tasks, opening the niche for dialectical interactions. However, Multi-Agent systems implemented with systematically unconstrained systems…

Recent advancements in large language models (LLMs) underscore their potential for responding to inquiries in various domains. However, ensuring that generative agents provide accurate and reliable answers remains an ongoing challenge. In…

With the exponential growth of research facilitated by modern technology and improved accessibility, scientific discoveries have become increasingly fragmented within and across fields. This makes it challenging to assess the significance,…

Large Language Models (LLMs) have significantly advanced molecular discovery, but existing multimodal molecular architectures fundamentally rely on autoregressive (AR) backbones. This strict left-to-right inductive bias is sub-optimal for…

Recent advances in language models have enabled framing molecule generation as sequence modeling. However, existing approaches often rely on single-objective reinforcement learning, limiting their applicability to real-world drug design,…

While large language models (LLMs) with Chain-of-Thought (CoT) reasoning excel in mathematics and coding, their potential for systematic reasoning in chemistry, a domain demanding rigorous structural analysis for real-world tasks like drug…

Artificial intelligence (AI)-driven methods can vastly improve the historically costly drug design process, with various generative models already in widespread use. Generative models for de novo drug design, in particular, focus on the…

The integration of artificial intelligence (AI) in early-stage drug discovery offers unprecedented opportunities for exploring chemical space and accelerating hit-to-lead optimization. However, docking optimization in generative approaches…

The use of AI in legal analysis and prediction (LegalAI) has gained widespread attention, with past research focusing on retrieval-based methods and fine-tuning large models. However, these approaches often require large datasets and…

Large Language Models (LLMs) have shown remarkable reasoning capabilities in mathematical and scientific tasks. To enhance complex reasoning, multi-agent systems have been proposed to harness the collective intelligence of LLM agents.…

The idea of using deep-learning-based molecular generation to accelerate discovery of drug candidates has attracted extraordinary attention, and many deep generative models have been developed for automated drug design, termed molecular…

Large language models (LLMs) have shown promise in medical question answering but often struggle with hallucinations and shallow reasoning, particularly in tasks requiring nuanced clinical understanding. Retrieval-augmented generation (RAG)…

Generating fluent and informative responses is of critical importance for task-oriented dialogue systems. Existing pipeline approaches generally predict multiple dialogue acts first and use them to assist response generation. There are at…

Retrieval-Augmented Generation (RAG) has emerged as a powerful framework to overcome the knowledge limitations of Large Language Models (LLMs) by integrating external retrieval with language generation. While early RAG systems based on…

Large language models (LLMs) are increasingly used to support creative tasks such as research idea generation. While recent work has shown that structured dialogues between LLMs can improve the novelty and feasibility of generated ideas,…

Large language models (LLMs) have recently demonstrated impressive capabilities in reasoning tasks. Currently, mainstream LLM reasoning frameworks predominantly focus on scaling up inference-time sampling to enhance performance. In…

Drug discovery can be viewed as a combinatorial search over an immense chemical space, motivating the development of deep generative models for de novo molecular design. Among these, GPT-based molecular language models (MLM) have shown…

Chain-of-thought (CoT) reasoning boosts large language models' (LLMs) performance on complex tasks but faces two key limitations: a lack of reliability when solely relying on LLM-generated reasoning chains and lower reasoning performance…

Algorithmic problem solving serves as a rigorous testbed for evaluating structured reasoning in AI coding systems, as it directly reflects a model's ability to perform structured reasoning in complex scenarios. Existing approaches…

We present MolLingo, a multi-agent system that emulates the reasoning process of a chemist to automate molecular design. Existing LLM-based approaches either operate as standalone generative models without access to external tools or lack…