3 papers
cs.LG2022
Learning Geometrically Disentangled Representations of Protein Folding Simulations
N. Joseph Tatro, Payel Das, Pin-Yu Chen +2
Massive molecular simulations of drug-target proteins have been used as a tool to understand disease mechanism and develop therapeutics. This work focuses on learning a generative…
q-bio.QM2022★ 11 cited
Accurate Clinical Toxicity Prediction using Multi-task Deep Neural Nets and Contrastive Molecular Explanations
Bhanushee Sharma, Vijil Chenthamarakshan, Amit Dhurandhar +4
Explainable ML for molecular toxicity prediction is a promising approach for efficient drug development and chemical safety. A predictive ML model of toxicity can reduce experiment…
q-bio.QM2018
PepCVAE: Semi-Supervised Targeted Design of Antimicrobial Peptide Sequences
Payel Das, Kahini Wadhawan, Oscar Chang +6
Given the emerging global threat of antimicrobial resistance, new methods for next-generation antimicrobial design are urgently needed. We report a peptide generation framework Pep…