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Marcel F. Langer

dblp:262/0275 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2025
—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 4 heaviest of 4, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Computational science and engineering
computational chemistry
0.912025
The dark side of the forces: assessing non-conservative force models for atomistic machine learning · ICML 2025
Computational science and engineering › materials science
materials discovery
0.912025
The dark side of the forces: assessing non-conservative force models for atomistic machine learning · ICML 2025
Computational science and engineering › computational chemistry
molecular force field
0.912025
The dark side of the forces: assessing non-conservative force models for atomistic machine learning · ICML 2025
Computational science and engineering › computational chemistry
molecular simulation
0.912025
The dark side of the forces: assessing non-conservative force models for atomistic machine learning · ICML 2025

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

molecular dynamics · 0.9machine learning · 0.9geometry optimization · 0.9
YearPublicationVenuePosition
2025 The dark side of the forces: assessing non-conservative force models for atomistic machine learning
abstract
The use of machine learning to estimate the energy of a group of atoms, and the forces that drive them to more stable configurations, have revolutionized the fields of computational chemistry and materials discovery. In this domain, rigorous enforcement of symmetry and conservation laws has traditionally been considered essential. For this reason, interatomic forces are usually computed as the derivatives of the potential energy, ensuring energy conservation. Several recent works have questioned this physically constrained approach, suggesting that directly predicting the forces yields a better trade-off between accuracy and computational efficiency – and that energy conservation can be learned during training. This work investigates the applicability of such non-conservative models in microscopic simulations. We identify and demonstrate several fundamental issues, from ill-defined convergence of geometry optimization to instability in various types of molecular dynamics. Contrary to the case of rotational symmetry, energy conservation is hard to learn, monitor, and correct for. The best approach to exploit the acceleration afforded by direct force prediction might be to use it in tandem with a conservative model, reducing – rather than eliminating – the additional cost of backpropagation, but avoiding the pathological behavior associated with non-conservative forces.
Filippo Bigi, Marcel F. Langer, Michele Ceriotti
ICML2