most citedA Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery

2 citations · 2 across the 2 of their papers we have counts for

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2 papers

physics.chem-ph2024

Many-body Expansion Based Machine Learning Models for Octahedral Transition Metal Complexes

Ralf Meyer, Daniel Benjamin Kasman Chu, Heather J. Kulik

Graph-based machine learning models for materials properties show great potential to accelerate virtual high-throughput screening of large chemical spaces. However, in their simple…

physics.chem-ph2022★ 2 cited

A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery

Chenru Duan, Aditya Nandy, Ralf Meyer +2

Approximate density functional theory (DFT) has become indispensable owing to its cost-accuracy trade-off in comparison to more computationally demanding but accurate correlated wa…