| Explanations based on the missing: Towards contrastive explanations with pertinent negatives A Dhurandhar, PY Chen, R Luss, CC Tu, P Ting, K Shanmugam, P Das Advances in neural information processing systems 31, 2018 | 780 | 2018 |
| Low-dimensional, free-energy landscapes of protein-folding reactions by nonlinear dimensionality reduction P Das, M Moll, H Stamati, LE Kavraki, C Clementi Proceedings of the National Academy of Sciences 103 (26), 9885-9890, 2006 | 379 | 2006 |
| Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations P Das, T Sercu, K Wadhawan, I Padhi, S Gehrmann, F Cipcigan, ... Nature Biomedical Engineering 5 (6), 613-623, 2021 | 350 | 2021 |
| Large-scale chemical language representations capture molecular structure and properties J Ross, B Belgodere, V Chenthamarakshan, I Padhi, Y Mroueh, P Das Nature Machine Intelligence 4 (12), 1256-1264, 2022 | 339 | 2022 |
| Bridging mode connectivity in loss landscapes and adversarial robustness P Zhao, PY Chen, P Das, KN Ramamurthy, X Lin arXiv preprint arXiv:2005.00060, 2020 | 244 | 2020 |
| Protein representation learning by geometric structure pretraining Z Zhang, M Xu, A Jamasb, V Chenthamarakshan, A Lozano, P Das, ... arXiv preprint arXiv:2203.06125, 2022 | 243 | 2022 |
| Biological sequence design with gflownets M Jain, E Bengio, A Hernandez-Garcia, J Rector-Brooks, BFP Dossou, ... International Conference on Machine Learning, 9786-9801, 2022 | 190 | 2022 |
| The impact of positional encoding on length generalization in transformers A Kazemnejad, I Padhi, K Natesan Ramamurthy, P Das, S Reddy Advances in Neural Information Processing Systems 36, 24892-24928, 2023 | 153 | 2023 |
| Aggregation of γ-crystallins associated with human cataracts via domain swapping at the C-terminal β-strands P Das, JA King, R Zhou Proceedings of the National Academy of Sciences 108 (26), 10514-10519, 2011 | 150 | 2011 |
| Balancing energy and entropy: A minimalist model for the characterization of protein folding landscapes P Das, S Matysiak, C Clementi Proceedings of the National Academy of Sciences 102 (29), 10141-10146, 2005 | 131 | 2005 |
| CogMol: Target-specific and selective drug design for COVID-19 using deep generative models V Chenthamarakshan, P Das, S Hoffman, H Strobelt, I Padhi, KW Lim, ... Advances in Neural Information Processing Systems 33, 4320-4332, 2020 | 111 | 2020 |
| Single mutation induced H3N2 hemagglutinin antibody neutralization: a free energy perturbation study R Zhou, P Das, AK Royyuru The Journal of Physical Chemistry B 112 (49), 15813-15820, 2008 | 98 | 2008 |
| A decentralized parallel algorithm for training generative adversarial nets M Liu, W Zhang, Y Mroueh, X Cui, J Ross, T Yang, P Das Advances in Neural Information Processing Systems 33, 11056-11070, 2020 | 88 | 2020 |
| Optimizing molecules using efficient queries from property evaluations SC Hoffman, V Chenthamarakshan, K Wadhawan, PY Chen, P Das Nature Machine Intelligence 4 (1), 21-31, 2022 | 85 | 2022 |
| Free energy simulations reveal a double mutant avian H5N1 virus hemagglutinin with altered receptor binding specificity P Das, J Li, AK Royyuru, R Zhou Journal of computational chemistry 30 (11), 1654-1663, 2009 | 84 | 2009 |
| Optimizing mode connectivity via neuron alignment N Tatro, PY Chen, P Das, I Melnyk, P Sattigeri, R Lai Advances in Neural Information Processing Systems 33, 15300-15311, 2020 | 82 | 2020 |
| Towards better understanding of adaptive gradient algorithms in generative adversarial nets M Liu, Y Mroueh, J Ross, W Zhang, X Cui, P Das, T Yang arXiv preprint arXiv:1912.11940, 2019 | 82 | 2019 |
| Pepcvae: Semi-supervised targeted design of antimicrobial peptide sequences P Das, K Wadhawan, O Chang, T Sercu, CD Santos, M Riemer, ... arXiv preprint arXiv:1810.07743, 2018 | 77 | 2018 |
| Active learning of deep surrogates for PDEs: application to metasurface design R Pestourie, Y Mroueh, TV Nguyen, P Das, SG Johnson npj Computational Materials 6 (1), 164, 2020 | 73 | 2020 |
| Alzheimer’s protective A2T mutation changes the conformational landscape of the Aβ1–42 monomer differently than does the A2V mutation P Das, B Murray, G Belfort Biophysical Journal 108 (3), 738-747, 2015 | 63 | 2015 |
