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physics.chem-ph2022★ 17 cited
Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations
Oliver T. Unke, Martin Stöhr, Stefan Ganscha +8
Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical ca…
cs.LG2022★ 9 cited
GradMax: Growing Neural Networks using Gradient Information
Utku Evci, Bart van Merriënboer, Thomas Unterthiner +2
The architecture and the parameters of neural networks are often optimized independently, which requires costly retraining of the parameters whenever the architecture is modified.…