Prediction rigidities for data-driven chemistry

The widespread application of machine learning (ML) to the chemical sciences is making it very important to understand how the ML models learn to correlate chemical structures with their properties, a

DataCite Commons2026-03-12 更新00

Prediction rigidities for data-driven chemistry

The widespread application of machine learning (ML) to the chemical sciences is making it very important to understand how the ML models learn to correlate chemical structures with their properties, a

doi.org2024-08-28 更新40

Data-Driven Models for Predictive Molecular Simulations

Poster.

DataCite Commons2020-08-29 更新50