2 papers
q-bio.BM2026
HD-Bind: Encoding of Molecular Structure with Low Precision, Hyperdimensional Binary Representations
Derek Jones, Jonathan E. Allen, Xiaohua Zhang +5
Publicly available collections of drug-like molecules have grown to comprise 10s of billions of possibilities in recent history due to advances in chemical synthesis. Traditional m…
q-bio.BM2025
SurGBSA: Learning Representations From Molecular Dynamics Simulations
Derek Jones, Yue Yang, Felice C. Lightstone +3
Self-supervised pretraining from static structures of drug-like compounds and proteins enable powerful learned feature representations. Learned features demonstrate state of the ar…