| Deep learning of activation energies CA Grambow, L Pattanaik, WH Green The journal of physical chemistry letters 11 (8), 2992-2997, 2020 | 102 | 2020 |
| Equibind: Geometric deep learning for drug binding structure prediction H Stärk, O Ganea, L Pattanaik, R Barzilay, T Jaakkola International conference on machine learning, 20503-20521, 2022 | 96 | 2022 |
| Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry CA Grambow, L Pattanaik, WH Green Scientific data 7 (1), 137, 2020 | 78 | 2020 |
| Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors Y Guan, CW Coley, H Wu, D Ranasinghe, E Heid, TJ Struble, L Pattanaik, ... Chemical Science 12 (6), 2198-2208, 2021 | 74 | 2021 |
| Geomol: Torsional geometric generation of molecular 3d conformer ensembles O Ganea, L Pattanaik, C Coley, R Barzilay, K Jensen, W Green, ... Advances in Neural Information Processing Systems 34, 13757-13769, 2021 | 66 | 2021 |
| Selectively converting glucose to fructose using immobilized tertiary amines N Deshpande, L Pattanaik, MR Whitaker, CT Yang, LC Lin, NA Brunelli Journal of Catalysis 353, 205-210, 2017 | 51 | 2017 |
| Generating transition states of isomerization reactions with deep learning L Pattanaik, JB Ingraham, CA Grambow, WH Green Physical Chemistry Chemical Physics 22 (41), 23618-23626, 2020 | 44 | 2020 |
| Molecular representation: going long on fingerprints L Pattanaik, CW Coley Chem 6 (6), 1204-1207, 2020 | 41 | 2020 |
| Fast predictions of reaction barrier heights: Toward coupled-cluster accuracy KA Spiekermann, L Pattanaik, WH Green The Journal of Physical Chemistry A 126 (25), 3976-3986, 2022 | 21 | 2022 |
| Learning 3D representations of molecular chirality with invariance to bond rotations K Adams, L Pattanaik, CW Coley arXiv preprint arXiv:2110.04383, 2021 | 21 | 2021 |
| Message passing networks for molecules with tetrahedral chirality L Pattanaik, OE Ganea, I Coley, KF Jensen, WH Green, CW Coley arXiv preprint arXiv:2012.00094, 2020 | 21 | 2020 |
| High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions K Spiekermann, L Pattanaik, WH Green Scientific Data 9 (1), 417, 2022 | 13 | 2022 |
| Recrystallization improves the mechanical properties of sintered electrospun polycaprolactone MT Nelson, L Pattanaik, M Allen, M Gerbich, K Hux, M Allen, JJ Lannutti journal of the mechanical behavior of biomedical materials 30, 150-158, 2014 | 13 | 2014 |
| Equibind: Geometric deep learning for drug binding structure prediction. arXiv 2022 H Stärk, OE Ganea, L Pattanaik, R Barzilay, T Jaakkola arXiv preprint arXiv:2202.05146 10, 0 | 5 | |
| Towards Automated Reaction Kinetics with Message Passing Neural Networks L Pattanaik Massachusetts Institute of Technology, 2023 | 1 | 2023 |
| An Automated Workflow to Rapidly and Accurately Generate Transition State Structures Using Machine Learning L Pattanaik, X Dong, K Spiekermann, W Green 2021 AIChE Annual Meeting, 2021 | 1 | 2021 |
| Towards Fully Automated Generation of Predictive Detailed Kinetic Models: 2, 3-Dimethylbut-2-Ene Oxidation Modeling As an Example X Dong, L Pattanaik, K Spiekermann, W Green 2021 AIChE Annual Meeting, 2021 | | 2021 |
| Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors CW Coley, H Wu, R Duminda, E Heid, TJ Struble, L Pattanaik, WH Green, ... Royal Society of Chemistry (RSC), 2021 | | 2021 |
| Selective Glucose Isomerization to Fructose Using a Heterogeneous Immobilized Tertiary Amine with Tuned Molecular Design N Brunelli, N Deshpande, L Pattanaik, M Whitakera 2020 Virtual AIChE Annual Meeting, 2020 | | 2020 |
| Deep Learning of L Pattanaik, WH Green | | 2020 |
