444 citations · 554 across the 9 of their papers we have counts for
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cond-mat.mtrl-sci2022★ 15 cited
Learned Force Fields Are Ready For Ground State Catalyst Discovery
Michael Schaarschmidt, Morgane Riviere, Alex M. Ganose +6
We present evidence that learned density functional theory (``DFT'') force fields are ready for ground state catalyst discovery. Our key finding is that relaxation using forces fro…
cs.LG2022★ 30 cited
Pre-training via Denoising for Molecular Property Prediction
Sheheryar Zaidi, Michael Schaarschmidt, James Martens +6
Many important problems involving molecular property prediction from 3D structures have limited data, posing a generalization challenge for neural networks. In this paper, we descr…