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Research shows that dialogue, the interactive process through which participants articulate their thinking, plays a central role in constructing shared understanding, coordinating action, and shaping learning outcomes in teams. Analysing…

Evaluating Retrieval-Augmented Generation (RAG) systems using static multi-turn datasets fails to capture the dynamic nature of real-world dialogues. Existing evaluation methods rely on predefined datasets, which restrict them to static,…

"How to evaluate the de novo designs proposed by a generative model?" Despite the transformative potential of generative deep learning in drug discovery, this seemingly simple question has no clear answer. The absence of standardized…

Molecular optimization is a central task in drug discovery that requires precise structural reasoning and domain knowledge. While large language models (LLMs) have shown promise in generating high-level editing intentions in natural…

Agentic Retrieval-Augmented Generation (Agentic RAG) has become a widely adopted paradigm for multi-hop question answering and complex knowledge reasoning, where retrieval and reasoning are interleaved at inference time. As reasoning…

Multi-agent debate (MAD) is an emerging approach to improving the reasoning capabilities of large language models (LLMs). Existing MAD methods rely on multiple rounds of interaction among agents to reach consensus, and the final output is…

Visual generation models have made remarkable progress in creating realistic images from text prompts, yet struggle with complex prompts that specify multiple objects with precise spatial relationships and attributes. Effective handling of…

Meta reasoning behaviors work as a skeleton to guide large language model (LLM) reasoning, thus help to improve reasoning performance. However, prior researches implement meta reasoning skeleton with manually designed structure, limiting…

Despite the success of neural models in solving reasoning tasks, their compositional generalization capabilities remain unclear. In this work, we propose a new setting of the structured explanation generation task to facilitate…

With advancements in reasoning capabilities, Large Language Models (LLMs) are increasingly employed for automated judgment tasks. While LLMs-as-Judges offer promise in automating evaluations, current approaches often rely on simplistic…

Drug discovery aims to find novel compounds with specified chemical property profiles. In terms of generative modeling, the goal is to learn to sample molecules in the intersection of multiple property constraints. This task becomes…

We introduce Plan*RAG, a novel framework that enables structured multi-hop reasoning in retrieval-augmented generation (RAG) through test-time reasoning plan generation. While existing approaches such as ReAct maintain reasoning chains…

Large Language Models (LLMs) exhibit high reasoning capacity in medical question-answering, but their tendency to produce hallucinations and outdated knowledge poses critical risks in healthcare fields. While Retrieval-Augmented Generation…

Modern AI progress has been driven by ML methods that are generalizable across settings and scalable to larger regimes. As large language models demonstrate advanced capabilities in reasoning, coding, and engineering tasks, it is…

While state-of-the-art language models have achieved impressive results, they remain susceptible to inference-time adversarial attacks, such as adversarial prompts generated by red teams arXiv:2209.07858. One approach proposed to improve…

Large Language Models (LLMs) have shown impressive capabilities in multi-step reasoning and problem-solving.Recent works introduce multi-agent reflection frameworks where multiple LLM agents critique and refine each other's outputs using…

Large language models (LLMs) have demonstrated remarkable capabilities in natural language understanding, reasoning, and problem-solving across various domains. However, their ability to perform complex, multi-step reasoning task-essential…

There is increasing adoption of artificial intelligence in drug discovery. However, existing studies use machine learning to mainly utilize the chemical structures of molecules but ignore the vast textual knowledge available in chemistry.…

Text-conditioned molecular generation aims to translate natural-language descriptions into chemical structures, enabling scientists to specify functional groups, scaffolds, and physicochemical constraints without handcrafted rules.…

Context: Large Language Model (LLM) agents are becoming widely used for various Requirements Engineering (RE) tasks. Research on improving their accuracy mainly focuses on prompt engineering, model fine-tuning, and retrieval augmented…