8 papers
Peptide2Mol: A Diffusion Model for Generating Small Molecules as Peptide Mimics for Targeted Protein Binding
Xinheng He, Yijia Zhang, Haowei Lin +4
Structure-based drug design has seen significant advancements with the integration of artificial intelligence (AI), particularly in the generation of hit and lead compounds. Howeve…
Can Language Models Discover Scaling Laws?
Haowei Lin, Haotian Ye, Wenzheng Feng +8
Discovering scaling laws for predicting model performance at scale is a fundamental and open-ended challenge, mostly reliant on slow, case specific human experimentation. To invest…
Inference-time Scaling of Diffusion Models through Classical Search
Xiangcheng Zhang, Haowei Lin, Haotian Ye +4
Classical search algorithms have long underpinned modern artificial intelligence. In this work, we tackle the challenge of inference-time control in diffusion models -- adapting ge…
Generative Evaluation of Complex Reasoning in Large Language Models
Haowei Lin, Xiangyu Wang, Ruilin Yan +7
With powerful large language models (LLMs) demonstrating superhuman reasoning capabilities, a critical question arises: Do LLMs genuinely reason, or do they merely recall answers f…
Efficient and Asymptotically Unbiased Constrained Decoding for Large Language Models
Haotian Ye, Himanshu Jain, Chong You +4
In real-world applications of large language models, outputs are often required to be confined: selecting items from predefined product or document sets, generating phrases that co…
Integrating Protein Dynamics into Structure-Based Drug Design via Full-Atom Stochastic Flows
Xiangxin Zhou, Yi Xiao, Haowei Lin +7
The dynamic nature of proteins, influenced by ligand interactions, is essential for comprehending protein function and progressing drug discovery. Traditional structure-based drug…