publications

2020

1. Band nn: A deep learning framework for energy prediction and geometry optimization of organic small molecules

   Siddhartha Laghuvarapu, Yashaswi Pathak, and U Deva Priyakumar

   Journal of computational chemistry 2020
2. Chemically interpretable graph interaction network for prediction of pharmacokinetic properties of drug-like molecules

   Yashaswi Pathak, Siddhartha Laghuvarapu, Sarvesh Mehta, and 1 more author

   In Proceedings of the AAAI Conference on Artificial Intelligence 2020

2021

1. Memes: Machine learning framework for enhanced molecular screening

   Sarvesh Mehta, Siddhartha Laghuvarapu, Yashaswi Pathak, and 3 more authors

   Chemical science 2021
2. Molegular: Molecule generation using reinforcement learning with alternating rewards

   Manan Goel, Shampa Raghunathan, Siddhartha Laghuvarapu, and 1 more author

   Journal of Chemical Information and Modeling 2021

2022

1. Benchmark study on deep neural network potentials for small organic molecules

   Rohit Modee, Siddhartha Laghuvarapu, and U Deva Priyakumar

   Journal of Computational Chemistry 2022