8 citations · 13 across the 3 of their papers we have counts for
3 papers · 1 filter
Accelerating Antimicrobial Discovery with Controllable Deep Generative Models and Molecular Dynamics
Payel Das, Tom Sercu, Kahini Wadhawan +12
De novo therapeutic design is challenged by a vast chemical repertoire and multiple constraints, e.g., high broad-spectrum potency and low toxicity. We propose CLaSS (Controlled La…
CogMol: Target-Specific and Selective Drug Design for COVID-19 Using Deep Generative Models
Vijil Chenthamarakshan, Payel Das, Samuel C. Hoffman +8
The novel nature of SARS-CoV-2 calls for the development of efficient de novo drug design approaches. In this study, we propose an end-to-end framework, named CogMol (Controlled Ge…
Teaching AI to Explain its Decisions Using Embeddings and Multi-Task Learning
Noel C. F. Codella, Michael Hind, Karthikeyan Natesan Ramamurthy +5
Using machine learning in high-stakes applications often requires predictions to be accompanied by explanations comprehensible to the domain user, who has ultimate responsibility f…