78 citations · 78 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2026
A Force-Kernel Reformulation of the Extended-System Adaptive Biasing Force for Free-Energy Calculations
Christopher Kang, Rahul Verma, Aditya Sonpal +3
We introduce force-kernel extended-system adaptive biasing force (FK-eABF), a force-based kernel reformulation of eABF that replaces the histogram-based mean-force accumulator of c…
physics.chem-ph2020★ 78 cited
Metrics for Benchmarking and Uncertainty Quantification: Quality, Applicability, and a Path to Best Practices for Machine Learning in Chemistry
Gaurav Vishwakarma, Aditya Sonpal, Johannes Hachmann
This review aims to draw attention to two issues of concern when we set out to make machine learning work in the chemical and materials domain, i.e., statistical loss function metr…