RESEARCH PAPER · Elsevier eBooks · 2022

Heuristics and Uncertainty Quantification in Rational and Inverse Compound and Catalyst Design

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Prediction uncertainty validation for computational chemists
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SCINE—Software for chemical interaction networks
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Uncertainty Quantification for In Silico Chemistry
Chemical Reviews · 2026-03-04
Tom Frömbgen, Elizaveta Surzhikova, Jürgen Dölz, Jonny Proppe, Barbara Kirchner, Christoph R. Jacob
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