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cs.LG2026
Purely Agent-Driven Black-Box Optimization for Biological Design
Natalie Maus, Yimeng Zeng, Haydn Thomas Jones +11
Many key challenges in biological design -- such as small-molecule drug discovery, antimicrobial peptide development, and protein engineering -- can be framed as black-box optimiza…
cs.LG2024
Multi-Scale Representation Learning for Protein Fitness Prediction
Zuobai Zhang, Pascal Notin, Yining Huang +5
Designing novel functional proteins crucially depends on accurately modeling their fitness landscape. Given the limited availability of functional annotations from wet-lab experime…
cs.LG2024
Navigating Chemical Space with Latent Flows
Guanghao Wei, Yining Huang, Chenru Duan +2
Recent progress of deep generative models in the vision and language domain has stimulated significant interest in more structured data generation such as molecules. However, beyon…