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20172024
most citedResolving transition metal chemical space: feature selection for machine learning and structure-property relationships

323 citations · 861 across the 26 of their papers we have counts for

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Showing 2024Show all

2 papers · 1 filter

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-ph2024★ 4 cited

React-OT: Optimal Transport for Generating Transition State in Chemical Reactions

Chenru Duan, Guan-Horng Liu, Yuanqi Du +6

Transition states (TSs) are transient structures that are key in understanding reaction mechanisms and designing catalysts but challenging to be captured in experiments. Alternativ…