Heuristics and Uncertainty Quantification in Rational and Inverse Compound and Catalyst Design
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Author / Producer
Date
2024
Publication Type
Book Chapter
ETH Bibliography
yes
Citations
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Rights / License
Abstract
The goal of inverse (quantum) approaches is to devise methods and approaches capable of efficiently searching chemical space in such a way that the design of novel materials and compounds with specific properties is as direct and efficient as possible. Here, we review the current state of the field with a focus on the most recent developments. We discuss the importance of heuristic rules and human intuition for rational compound design. Moreover, we elaborate on options for reliable uncertainty quantification for computational results, which is crucial for a truly predictive application of any in silico method.
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Publication status
published
Editor
Book title
Comprehensive Computational Chemistry
Journal / series
Volume
Pages / Article No.
485 - 495
Publisher
Elsevier
Event
Edition / version
Methods
Software
Geographic location
Date collected
Date created
Subject
Chemical space; Heuristics; High-throughput screening; Inverse quantum chemistry; Machine learning; Optimization; Quantum chemistry; Rational design; Sampling; Uncertainty quantification
Organisational unit
03736 - Reiher, Markus / Reiher, Markus
Notes
Funding
180544 - NCCR Catalysis (phase I) (SNF)