activity
20212026
most citedDo Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking?

23 citations · 37 across the 8 of their papers we have counts for

collaborators

10 papers

cs.AI2026

AREX-2: Advancing Self-Improving Agents through Long-Horizon Reflective Tasks

Hongjin Qian, Chaofan Li, Kun Luo +11

We present AREX-2, an effort to advance the self-improving capability of LLM agents, which we define as the ability to iteratively refine a solution at test time. This ability rest…

cs.CL2026

Just-In-Time Agent Memory with Runtime Agentic Research

Bingyu Yan, Chaofan Li, Hongjin Qian +3

Memory is critical for AI agents. Many existing agent-memory systems follow an Ahead-of-Time (AOT) design, constructing memory before a specific request arrives. While this reduces…

cs.AI2026

AREX: Towards a Recursively Self-Improving Agent for Deep Research

Shuqi Lu, Chaofan Li, Kun Luo +21

Deep research requires agents to find answers that jointly satisfy multiple constraints. Discovering such answers is costly, whereas verifying a candidate can often be decomposed i…

cs.AI2026

AgentFactory: A Self-Evolving Framework Through Executable Subagent Accumulation and Reuse

Zhang Zhang, Shuqi Lu, Hongjin Qian +2

Building LLM-based agents has become increasingly important. Recent works on LLM-based agent self-evolution primarily record successful experiences as textual prompts or reflection…

cs.CL2025

General Agentic Memory Via Deep Research

B. Y. Yan, Chaofan Li, Hongjin Qian +2

Memory is critical for AI agents, yet the widely-adopted static memory, aiming to create readily available memory in advance, is inevitably subject to severe information loss. To a…

physics.chem-ph2024★ 6 cited

End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction

Qingsi Lai, Fanjie Xu, Lin Yao +8

Powder X-ray diffraction (PXRD) is a prevalent technique in materials characterization. While the analysis of PXRD often requires extensive human manual intervention, and most auto…

physics.chem-ph2023★ 6 cited

Highly Accurate Quantum Chemical Property Prediction with Uni-Mol+

Shuqi Lu, Zhifeng Gao, Di He +2

Recent developments in deep learning have made remarkable progress in speeding up the prediction of quantum chemical (QC) properties by removing the need for expensive electronic s…

q-bio.BM2023★ 23 cited

Do Deep Learning Models Really Outperform Traditional Approaches in Molecular Docking?

Yuejiang Yu, Shuqi Lu, Zhifeng Gao +2

Molecular docking, given a ligand molecule and a ligand binding site (called ``pocket'') on a protein, predicting the binding mode of the protein-ligand complex, is a widely used t…

q-bio.BM2023★ 2 cited

3D Molecular Generation via Virtual Dynamics

Shuqi Lu, Lin Yao, Xi Chen +3

Structure-based drug design, i.e., finding molecules with high affinities to the target protein pocket, is one of the most critical tasks in drug discovery. Traditional solutions,…

cs.LG2021

Less is More: Pre-train a Strong Text Encoder for Dense Retrieval Using a Weak Decoder

Shuqi Lu, Di He, Chenyan Xiong +6

Dense retrieval requires high-quality text sequence embeddings to support effective search in the representation space. Autoencoder-based language models are appealing in dense ret…