Lagnajit Pattanaik

Deep Learning of Activation Energies

Colin A. Grambow, Lagnajit Pattanaik, William H. Green · The Journal of Physical Chemistry Letters · 2020 · 157 citations · Full text

Engineering, Machine Learning, Physics +14

Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors

Yanfei Guan, Connor W. Coley, Haoyang Wu et al. · Chemical Science · 2020 · 144 citations · Full text

Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry

Colin A. Grambow, Lagnajit Pattanaik, William H. Green · Scientific Data · 2020 · 143 citations · Full text

Molecular Representation: Going Long on Fingerprints

Lagnajit Pattanaik, Connor W. Coley · Chem · 2020 · 118 citations

Molecular Characterization, Engineering, Biometrics +6

EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction

H. Stärk, Octavian-Eugen Ganea, Lagnajit Pattanaik et al. · arXiv (Cornell University) · 2022 · 97 citations · Full text

Engineering, Molecular Biology, Geometric Deep Learning +16