341 citations · 610 across the 16 of their papers we have counts for
3 papers · 1 filter
MolErr2Fix: Benchmarking LLM Trustworthiness in Chemistry via Modular Error Detection, Localization, Explanation, and Revision
Yuyang Wu, Jinhui Ye, Shuhao Zhang +3
Large Language Models (LLMs) have shown growing potential in molecular sciences, but they often produce chemically inaccurate descriptions and struggle to recognize or justify pote…
Transferable Molecular Charge Assignment Using Deep Neural Networks
Ben Nebgen, Nick Lubbers, Justin S. Smith +6
We use HIP-NN, a neural network architecture that excels at predicting molecular energies, to predict atomic charges. The charge predictions are accurate over a wide range of molec…
ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules
Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg
One of the grand challenges in modern theoretical chemistry is designing and implementing approximations that expedite ab initio methods without loss of accuracy. Machine learning…