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cs.LG2025
A Generalist Cross-Domain Molecular Learning Framework for Structure-Based Drug Discovery
Yiheng Zhu, Mingyang Li, Junlong Liu +7
Structure-based drug discovery (SBDD) is a systematic scientific process that develops new drugs by leveraging the detailed physical structure of the target protein. Recent advance…
cs.LG2024
Bridge-IF: Learning Inverse Protein Folding with Markov Bridges
Yiheng Zhu, Jialu Wu, Qiuyi Li +7
Inverse protein folding is a fundamental task in computational protein design, which aims to design protein sequences that fold into the desired backbone structures. While the deve…
cs.LG2024
A3S: A General Active Clustering Method with Pairwise Constraints
Xun Deng, Junlong Liu, Han Zhong +5
Active clustering aims to boost the clustering performance by integrating human-annotated pairwise constraints through strategic querying. Conventional approaches with semi-supervi…