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Lukás Grajciar

dblp:164/4249 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2023
—ORCID · none

Domains — the database's venue-derived domains; a paper can count in several

Artificial intelligence and machine learning · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Computational science and engineering · 100%

Topics — the 2 heaviest of 2, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Computational science and engineering › computational chemistry › molecular simulation › molecular dynamics
enhanced sampling
0.712023
Differentiable Simulations for Enhanced Sampling of Rare Events · ICML 2023
Computational science and engineering › computational chemistry
molecular simulation
0.712023
Differentiable Simulations for Enhanced Sampling of Rare Events · ICML 2023

Methods — techniques the papers use, named apart from their topics

path integral optimization · 0.7partial backpropagation · 0.7graph mini-batching · 0.7differentiable simulation · 0.7
YearPublicationVenuePosition
2023 Differentiable Simulations for Enhanced Sampling of Rare Events
abstract
Simulating rare events, such as the transformation of a reactant into a product in a chemical reaction typically requires enhanced sampling techniques that rely on heuristically chosen collective variables (CVs). We propose using differentiable simulations (DiffSim) for the discovery and enhanced sampling of chemical transformations without a need to resort to preselected CVs, using only a distance metric. Reaction path discovery and estimation of the biasing potential that enhances the sampling are merged into a single end-to-end problem that is solved by path-integral optimization. This is achieved by introducing multiple improvements over standard DiffSim such as partial backpropagation and graph mini-batching making DiffSim training stable and efficient. The potential of DiffSim is demonstrated in the successful discovery of transition paths for the Muller-Brown model potential as well as a benchmark chemical system - alanine dipeptide.
Martin Sípka, Johannes C. B. Dietschreit, Lukás Grajciar, Rafael Gómez-Bombarelli
ICML3