Accurate clinical toxicity prediction using multi-task deep neural nets and contrastive molecular explanations
- Bhanushee Sharma
- Vijil Chenthamarakshan
- et al.
- 2023
- Scientific Reports
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71 results for Payel Das
Optimizing molecules using efficient queries from property evaluations
- Samuel C. Hoffman
- Vijil Chenthamarakshan
- et al.
- 2021
- Nature Machine Intelligence
Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations
- Payel Das
- Tom Sercu
- et al.
- 2021
- Nature Biomedical Engineering
Active learning of deep surrogates for PDEs: application to metasurface design
- Raphaël Pestourie
- Youssef Mroueh
- et al.
- 2020
- npj Computational Materials
Looking at the Disordered Proteins through the Computational Microscope
- Payel Das
- Silvina Matysiak
- et al.
- 2018
- ACS Central Science
Emergence of Alternative Structures in Amyloid Beta 1-42 Monomeric Landscape by N-terminal Hexapeptide Amyloid Inhibitors
- Srirupa Chakraborty
- Payel Das
- 2017
- Scientific Reports
Emerging β-Sheet Rich Conformations in Supercompact Huntingtin Exon-1 Mutant Structures
- Hongsuk Kang
- Francisco X. Vázquez
- et al.
- 2017
- JACS
Accelerating drug target inhibitor discovery with a deep generative foundation model
- Vijil Chenthamarakshan
- Samuel C. Hoffman
- et al.
- 2023
- Science Advances
Large-scale chemical language representations capture molecular structure and properties
- Jerret Ross
- Brian Belgodere
- et al.
- 2022
- Nature Machine Intelligence
Mechanistic Influence of Nanometer Length-Scale Surface Chemistry on DNA Hybridization
- Payel Das
- Sufi Zafar
- 2015
- ACS Nano