421 citations · 1.2k across the 38 of their papers we have counts for
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Inferring Dynamic Hidden Graph Structure in Heterogeneous Correlated Time Series
Jeshwanth Mohan, Bharath Ramsundar, Sandya Subramanian
Modeling heterogeneous correlated time series requires the ability to learn hidden dynamic relationships between component time series with possibly varying periodicities and gener…
Density-based Neural Temporal Point Processes for Heartbeat Dynamics
Sandya Subramanian, Bharath Ramsundar
Temporal point processes (TPPs) provide a natural mathematical framework for modeling heartbeats due to capturing underlying physiological inductive biases. In this work, we apply…
DeepChem Equivariant: SE(3)-Equivariant Support in an Open-Source Molecular Machine Learning Library
Jose Siguenza, Bharath Ramsundar
Neural networks that incorporate geometric relationships respecting SE(3) group transformations (e.g. rotations and translations) are increasingly important in molecular applicatio…
Foundation Models for Discovery and Exploration in Chemical Space
Alexius Wadell, Anoushka Bhutani, Victor Azumah +26
Accurate prediction of atomistic, thermodynamic, and kinetic properties from molecular structures underpins materials innovation. Existing computational and experimental approaches…
DeepRetro: Retrosynthetic Pathway Discovery using Iterative LLM Reasoning
Shreyas Vinaya Sathyanarayana, Sharanabasava D. Hiremath, Rahil Shah +6
The synthesis of complex natural products remains one of the grand challenges of organic chemistry. We present DeepRetro, a major advancement in computational retrosynthesis that e…