Related papers: MolAct: An Agentic RL Framework for Molecular Edit…

Agentic search has emerged as a promising paradigm for complex information seeking by enabling Large Language Models (LLMs) to interleave reasoning with tool use. However, prevailing systems rely on monolithic agents that suffer from…

Conditional molecular optimization aims to edit a molecule to realize a specified property shift. In practice, structurally similar molecule data is scarce, while decisions are inherently action-level: at each step, the system must select…

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…

Automatic heuristic design (AHD) has emerged as a promising paradigm for solving NP-hard combinatorial optimization problems (COPs). Recent works show that large language models (LLMs), when integrated into well-designed frameworks (i.e.,…

Molecular Vibe Coding, a paradigm where chemists interact with LLMs to generate executable programs for molecular tasks, has emerged as a flexible alternative to chemical agents with predefined tools, enabling chemists to express…

Real-world visualization tasks involve complex, multi-modal requirements that extend beyond simple text-to-chart generation, requiring reference images, code examples, and iterative refinement. Current systems exhibit fundamental…

Large Language Models (LLMs) employ three popular training approaches: Masked Language Models (MLM), Causal Language Models (CLM), and Sequence-to-Sequence Models (seq2seq). However, each approach has its strengths and limitations, 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.…

Despite the remarkable progress of Multimodal Large Language Models (MLLMs) in 2D vision-language tasks, their application to complex 3D scene manipulation remains underexplored. In this paper, we bridge this critical gap by tackling three…

Large language models applied to vast biological datasets have the potential to transform biology by uncovering disease mechanisms and accelerating drug development. However, current models are often siloed, trained separately on…

Optimizing techniques for discovering molecular structures with desired properties is crucial in artificial intelligence(AI)-based drug discovery. Combining deep generative models with reinforcement learning has emerged as an effective…

Autonomous agent frameworks still struggle to reconcile long-term experiential learning with real-time, context-sensitive decision-making. In practice, this gap appears as static cognition, rigid workflow dependence, and inefficient context…

Medical Large Vision-Language Models (Med-LVLMs) have shown strong potential in multimodal diagnostic tasks. However, existing single-agent models struggle to generalize across diverse medical specialties, limiting their performance. Recent…

In this paper we introduce ResearchCodeAgent, a novel multi-agent system leveraging large language models (LLMs) agents to automate the codification of research methodologies described in machine learning literature. The system bridges the…

Existing agents for solving tasks such as ML engineering rely on prompting powerful language models. As a result, these agents do not improve with more experience. In this paper, we show that agents backed by weaker models that improve via…

Agentic methods have emerged as a powerful and autonomous paradigm that enhances reasoning, collaboration, and adaptive control, enabling systems to coordinate and independently solve complex tasks. We extend this paradigm to safety…

Despite recent advancements of fine-tuning large language models (LLMs) to facilitate agent tasks, parameter-efficient fine-tuning (PEFT) methodologies for agent remain largely unexplored. In this paper, we introduce three key strategies…

Chain-of-thought prompting significantly boosts the reasoning ability of large language models but still faces three issues: hallucination problem, restricted interpretability, and uncontrollable generation. To address these challenges, we…

This paper proposes an intent-aware multi-agent planning framework as well as a learning algorithm. Under this framework, an agent plans in the goal space to maximize the expected utility. The planning process takes the belief of other…

Recent advances in multimodal large language models (MLLMs) have shown great potential for extending vision-language reasoning to professional tool-based image editing, enabling intuitive and creative editing. A promising direction is to…