1 code implementation • 30 Oct 2023 • Jialin Chen, Shirley Wu, Abhijit Gupta, Rex Ying
The objective of GNN explainability is to discern the underlying graph structures that have the most significant impact on model predictions.
no code implementations • 3 Jul 2023 • 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 challenge.
no code implementations • 22 Aug 2022 • Abhijit Gupta
We used a regularised sparse autoencoder, an energy-based model, to discover a crucial set of reaction coordinates.
2 code implementations • ACL 2020 • Nazneen Fatema Rajani, Rui Zhang, Yi Chern Tan, Stephan Zheng, Jeremy Weiss, Aadit Vyas, Abhijit Gupta, Caiming Xiong, Richard Socher, Dragomir Radev
Our framework learns to generate explanations of how the physical simulation will causally evolve so that an agent or a human can easily reason about a solution using those interpretable descriptions.