1 citations · 1 across the 2 of their papers we have counts for
3 papers
cs.LG2023★ 1 cited
CardiGraphormer: Unveiling the Power of Self-Supervised Learning in Revolutionizing Drug Discovery
Abhijit Gupta
In the expansive realm of drug discovery, with approximately 15,000 known drugs and only around 4,200 approved, the combinatorial nature of the chemical space presents a formidable…
physics.chem-ph2022
Prediction of good reaction coordinates and future evolution of MD trajectories using Regularized Sparse Autoencoders: A novel deep learning approach
Abhijit Gupta
Identifying reaction coordinates(RCs) is an active area of research, given the crucial role RCs play in determining the progress of a chemical reaction. The choice of the reaction…
cs.CL2020
ESPRIT: Explaining Solutions to Physical Reasoning Tasks
Nazneen Fatema Rajani, Rui Zhang, Yi Chern Tan +7
Neural networks lack the ability to reason about qualitative physics and so cannot generalize to scenarios and tasks unseen during training. We propose ESPRIT, a framework for comm…