Payel Das

12PUBLICATIONS
33CO-AUTHORS
Process control and simulationCheminformatics and quantitative structure-activity relationshipsBiomolecular modelling and designProteomics and intermolecular interactions (excl. medical proteomics)Colloid and surface chemistry
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Publications (12)

|Feb 21, 2024
Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units.

Hatem Helal, Jesun Firoz, Jenna A Bilbrey

|Jun 23, 2023
An end-to-end deep learning framework for translating mass spectra to de-novo molecules.

Eleni E Litsa, Vijil Chenthamarakshan, Payel Das

|Jun 21, 2023
Accelerating drug target inhibitor discovery with a deep generative foundation model.

Vijil Chenthamarakshan, Samuel C Hoffman, C David Owen

|May 11, 2023
A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening.

Jack Scantlebury, Lucy Vost, Anna Carbery

|Jun 07, 2021
Prediction of drug metabolites using neural machine translation.

Eleni E Litsa, Payel Das, Lydia E Kavraki

|Mar 12, 2021
Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations.

Payel Das, Tom Sercu, Kahini Wadhawan

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Frequent Collaborators

3 joint publications

Jason Crain

3 joint publications

Vijil Chenthamarakshan

2 joint publications

Silvina Matysiak

2 joint publications

Yi Yan Yang