Accelerating material design with the generative toolkit for scientific discovery
- Matteo Manica
- Jannis Born
- et al.
- 2023
- npj Computational Materials
Publications
Date
Featured collections
Popular topics
74 results for Payel Das
Accurate clinical toxicity prediction using multi-task deep neural nets and contrastive molecular explanations
- Bhanushee Sharma
- Vijil Chenthamarakshan
- et al.
- 2023
- Scientific Reports
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
Anniversary AI reflections
- Noelia Ferruz
- Marinka Zitnik
- et al.
- 2024
- Nature Machine Intelligence
Accelerating drug target inhibitor discovery with a deep generative foundation model
- Vijil Chenthamarakshan
- Samuel C. Hoffman
- et al.
- 2023
- Science Advances