307 citations · 1.8k across the 219 of their papers we have counts for
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Structure Language Models for Protein Conformation Generation
Jiarui Lu, Xiaoyin Chen, Stephen Zhewen Lu +4
Proteins adopt multiple structural conformations to perform their diverse biological functions, and understanding these conformations is crucial for advancing drug discovery. Tradi…
Generative Active Learning for the Search of Small-molecule Protein Binders
Maksym Korablyov, Cheng-Hao Liu, Moksh Jain +31
Despite substantial progress in machine learning for scientific discovery in recent years, truly de novo design of small molecules which exhibit a property of interest remains a si…
Graph-Based Active Machine Learning Method for Diverse and Novel Antimicrobial Peptides Generation and Selection
Bonaventure F. P. Dossou, Dianbo Liu, Xu Ji +5
As antibiotic-resistant bacterial strains are rapidly spreading worldwide, infections caused by these strains are emerging as a global crisis causing the death of millions of peopl…
Biological Sequence Design with GFlowNets
Moksh Jain, Emmanuel Bengio, Alex-Hernandez Garcia +10
Design of de novo biological sequences with desired properties, like protein and DNA sequences, often involves an active loop with several rounds of molecule ideation and expensive…