activity
20232026
most citedMolCRAFT: Structure-Based Drug Design in Continuous Parameter Space

10 citations · 22 across the 16 of their papers we have counts for

collaborators

16 papers

cs.LG2026

Open-MOPD: Diagnosing and Fixing Capability Imbalance in Multi-Teacher On-Policy Distillation

Huan-ang Gao, Haohan Chi, Yong Yan +7

Multi-teacher on-policy distillation (M-OPD) has emerged as a promising paradigm for consolidating domain-specialized reinforcement learning (RL) experts into a single generalist s…

cs.LG2026

Beyond Euclidean Clipping: Overcoming Exploration Collapse in LLM RL via Riemannian Isometric Policy Optimization

Zhicheng Cai, Xinyuan Guo, Hanlin Wu +4

Reinforcement learning (RL) has become a dominant paradigm for enhancing LLMs' reasoning capabilities. However, RL algorithms with PPO-Clip are inherently limited by exploration co…

cs.LG2026

Weak-to-Strong Generalization via Direct On-Policy Distillation

Shiyuan Feng, Huan-ang Gao, Haohan Chi +7

Reinforcement learning with verifiable rewards (RLVR) is a powerful recipe for improving language-model reasoning, but it is expensive to repeat on every new strong model because t…

cs.LG2026

Spectral Rewiring for Exploration, Purification, and Model Merging

Zhilong Zhang, Hongli Yu, Huan-ang Gao +5

Reinforcement learning has become a standard post-training recipe for large language models, but dense full-parameter updates create two deployment-relevant bottlenecks: suppressed…

cs.LG2026

DCFold: Efficient Protein Structure Generation with Single Forward Pass

Zhe Zhang, Yuanning Feng, Yuxuan Song +3

AlphaFold3 introduces a diffusion-based architecture that elevates protein structure prediction to all-atom resolution with improved accuracy. This state-of-the-art performance has…

cs.LG2025

ShortListing Model: A Streamlined SimplexDiffusion for Discrete Variable Generation

Yuxuan Song, Zhe Zhang, Yu Pei +7

Generative modeling of discrete variables is challenging yet crucial for applications in natural language processing and biological sequence design. We introduce the Shortlisting M…

cs.CL2025

MemAgent: Reshaping Long-Context LLM with Multi-Conv RL-based Memory Agent

Hongli Yu, Tinghong Chen, Jiangtao Feng +8

Despite improvements by length extrapolation, efficient attention and memory modules, handling infinitely long documents with linear complexity without performance degradation duri…

q-bio.BM2025

Piloting Structure-Based Drug Design via Modality-Specific Optimal Schedule

Keyue Qiu, Yuxuan Song, Zhehuan Fan +5

Structure-Based Drug Design (SBDD) is crucial for identifying bioactive molecules. Recent deep generative models are faced with challenges in geometric structure modeling. A major…

q-bio.BM2025★ 1 cited

Steering Protein Family Design through Profile Bayesian Flow

Jingjing Gong, Yu Pei, Siyu Long +7

Protein family design emerges as a promising alternative by combining the advantages of de novo protein design and mutation-based directed evolution.In this paper, we propose Profi…

cs.LG2025★ 2 cited

A Periodic Bayesian Flow for Material Generation

Hanlin Wu, Yuxuan Song, Jingjing Gong +6

Generative modeling of crystal data distribution is an important yet challenging task due to the unique periodic physical symmetry of crystals. Diffusion-based methods have shown e…

cs.CV2024

ACDiT: Interpolating Autoregressive Conditional Modeling and Diffusion Transformer

Jinyi Hu, Shengding Hu, Yuxuan Song +6

Autoregressive and diffusion models have achieved remarkable progress in language models and visual generation, respectively. We present ACDiT, a novel Autoregressive blockwise Con…

q-bio.BM2024★ 3 cited

Empower Structure-Based Molecule Optimization with Gradient Guided Bayesian Flow Networks

Keyue Qiu, Yuxuan Song, Jie Yu +7

Structure-Based molecule optimization (SBMO) aims to optimize molecules with both continuous coordinates and discrete types against protein targets. A promising direction is to exe…

q-bio.BM2024★ 10 cited

MolCRAFT: Structure-Based Drug Design in Continuous Parameter Space

Yanru Qu, Keyue Qiu, Yuxuan Song +5

Generative models for structure-based drug design (SBDD) have shown promising results in recent years. Existing works mainly focus on how to generate molecules with higher binding…

physics.chem-ph2024★ 3 cited

Unified Generative Modeling of 3D Molecules via Bayesian Flow Networks

Yuxuan Song, Jingjing Gong, Yanru Qu +4

Advanced generative model (e.g., diffusion model) derived from simplified continuity assumptions of data distribution, though showing promising progress, has been difficult to appl…

cs.LG2023★ 2 cited

Equivariant Flow Matching with Hybrid Probability Transport

Yuxuan Song, Jingjing Gong, Minkai Xu +5

The generation of 3D molecules requires simultaneously deciding the categorical features~(atom types) and continuous features~(atom coordinates). Deep generative models, especially…

cs.LG2023★ 1 cited

RetroDiff: Retrosynthesis as Multi-stage Distribution Interpolation

Yiming Wang, Yuxuan Song, Yiqun Wang +4

Retrosynthesis poses a key challenge in biopharmaceuticals, aiding chemists in finding appropriate reactant molecules for given product molecules. With reactants and products repre…