292 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- ETH ZurichCH2 papers
- Laboratory of Physical ChemistryCH2 papers
- Autonomous University of ChihuahuaMX1 paper
- Canadian Institute for Advanced ResearchCA1 paper
- École Polytechnique Fédérale de LausanneCH1 paper
- Fordham UniversityUS1 paper
- Freie Universität BerlinDE1 paper
- Friedrich Schiller University JenaDE1 paper
- IBM Research - ZurichCH1 paper
- Imperial College LondonGB1 paper
- Karlsruhe Institute of TechnologyDE1 paper
- Massachusetts Institute of TechnologyUS1 paper
3 papers
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Jan P. Unsleber, Hongbin Liu, Leopold Talirz +10
Quantum chemical calculations on atomistic systems have evolved into a standard approach to study molecular matter. These calculations often involve a significant amount of manual…
SELFIES and the future of molecular string representations
Mario Krenn, Qianxiang Ai, Senja Barthel +28
Artificial intelligence (AI) and machine learning (ML) are expanding in popularity for broad applications to challenging tasks in chemistry and materials science. Examples include…
Heuristics and Uncertainty Quantification in Rational and Inverse Compound and Catalyst Design
Thomas Weymuth, Markus Reiher
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 co…