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Bourgeois Biova Irénée Gadjagboui

dblp:427/1982 · DBLP profile ↗
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1ranked-venue papers
1as first author
1since 2021 · last 2026
—ORCID · unresolved

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

Artificial intelligence and machine learning · 1 · 1 first-author · 1 since 2021Databases, data management, data science and information retrieval · 1 · 1 first-author · 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 3 heaviest of 4, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Computational science and engineering › model simulation › atomistic simulation
machine learning interatomic potential
1.012026
Dynamic Metrics to Validate the Use of Machine-Learned Interatomic Potential for Dynamic Sampling · WSDM 2026
Computational science and engineering
materials informatics
1.012026
Dynamic Metrics to Validate the Use of Machine-Learned Interatomic Potential for Dynamic Sampling · WSDM 2026
Computational science and engineering › computational chemistry › molecular simulation
molecular dynamics
0.312026
Dynamic Metrics to Validate the Use of Machine-Learned Interatomic Potential for Dynamic Sampling · WSDM 2026

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

molecular dynamics · 1.0machine-learned interatomic potentials · 1.0
YearPublicationVenuePosition
2026 Dynamic Metrics to Validate the Use of Machine-Learned Interatomic Potential for Dynamic Sampling
abstract
Machine learning and data-driven approaches are increasingly being used to predict the energies and forces of chemical compounds and materials, enabling in silico design and the construction of digital twins. Machine-learning interatomic potentials (MLIPs), typically trained on large databases of quantum-mechanical calculations for small systems, are widely employed to sample configurations of realistic, large-scale atomistic systems. However, these models are usually evaluated only on static benchmark datasets, which does not reveal how their accuracy evolves along dynamical trajectories or under changes in chemical composition. Here, we introduce a simple and general validation protocol for a MLIP of an amorphous material that tracks prediction error along molecular-dynamics (MD) trajectories and across compositions. For the specific system under study, the designed protocol shows that the model exhibits consistently low energy errors, with no systematic drift over time and no loss of accuracy as composition varies. This type of diagnostic provides a compact complement to standard validation procedures and can be readily applied to other models and materials systems.
Bourgeois Biova Irénée Gadjagboui, Md. Sharif Khan, Oliviero Andreussi
WSDM1