845 citations · 1.6k across the 14 of their papers we have counts for
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GuacaMol: Benchmarking Models for De Novo Molecular Design
Nathan Brown, Marco Fiscato, Marwin H. S. Segler +1
De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles. With the emergence of deep learning and neural generative models in m…
Exploration of Reaction Pathways and Chemical Transformation Networks
Gregor N. Simm, Alain C. Vaucher, Markus Reiher
For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that…
Semiempirical Molecular Orbital Models based on the Neglect of Diatomic Differential Overlap Approximation
Tamara Husch, Alain C. Vaucher, Markus Reiher
Semiempirical molecular orbital (SEMO) models based on the neglect of diatomic differential overlap (NDDO) approximation efficiently solve the self-consistent field equations by ra…
Minimum Energy Paths and Transition States by Curve Optimization
Alain C. Vaucher, Markus Reiher
Transition states and minimum energy paths are essential to understand and predict chemical reactivity. Double-ended methods represent a standard approach for their determination.…
Integrated Reaction Path Processing from Sampled Structure Sequences
Michael A. Heuer, Alain C. Vaucher, Moritz P. Haag +1
Sampled structure sequences obtained, for instance, from real-time reactivity explorations or first-principles molecular dynamics simulations contain valuable information about che…