13 papers
Fused Bayesian Flow Networks for Dual-Target Molecular Design
Jingyuan Zhou, Shikui Tu, Lei Xu
Dual-target drug design aims to generate 3D molecules that can simultaneously interact with two target proteins, offering a promising route for discovering polypharmacological comp…
PepLLM: ESM-Guided Llama for Structured Protein-Peptide Binding Interface Analysis
Hao Qian, Shikui Tu, Lei Xu
Protein-peptide interactions are central to cellular regulation and peptide-based drug discovery, yet existing computational methods mainly focus on interaction classification, bin…
Fine-Tuning Diffusion Models for Molecular Generation via Reinforcement Learning and Fast Sampling
Guang Lin, Shikui Tu, Lei Xu
Generating molecules that simultaneously satisfy drug-like properties and conform to the 3D structure of a target protein is a core challenge in structure-based drug design (SBDD).…
UniRank: End-to-End Domain-Specific Reranking of Hybrid Text-Image Candidates
Yupei Yang, Lin Yang, Wanxi Deng +3
Reranking is a critical component in many information retrieval pipelines. Despite remarkable progress in text-only settings, multimodal reranking remains challenging, particularly…
Factored Causal Representation Learning for Robust Reward Modeling in RLHF
Yupei Yang, Lin Yang, Wanxi Deng +5
A reliable reward model is essential for aligning large language models with human preferences through reinforcement learning from human feedback. However, standard reward models a…
DS2SC-Agent: A Multi-Agent Automated Pipeline for Rapid Chiplet Model Generation
Yiwei Wu, Yifan Wu, Yunhao Xiong +6
Constructing behavioral-level chiplet models (e.g., SystemC) is crucial for early-stage heterogeneous architecture exploration. Traditional manual modeling is notoriously time-cons…