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Sanggyu Chong

dblp:366/7017 · 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%
Artificial intelligence
1 paper
Probabilistic and Bayesian machine learning · 100%

Topics — the 3 heaviest of 3, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Computational science and engineering › computational chemistry › molecular simulation › molecular dynamics
machine learning force field
0.912025
FlashMD: long-stride, universal prediction of molecular dynamics · NeurIPS 2025
Computational science and engineering › computational chemistry › molecular simulation
molecular dynamics
0.912025
FlashMD: long-stride, universal prediction of molecular dynamics · NeurIPS 2025
Machine learning › Probabilistic and Bayesian machine learning › dynamical system
hamiltonian dynamics
0.312025
FlashMD: long-stride, universal prediction of molecular dynamics · NeurIPS 2025

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

machine learning interatomic potential · 1.7hamiltonian dynamics · 1.7
YearPublicationVenuePosition
2025 FlashMD: long-stride, universal prediction of molecular dynamics
abstract
Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of interatomic forces. Machine learning models have substantially accelerated MD by providing inexpensive predictions of the forces, but they remain constrained to minuscule time integration steps, which are required by the fast time scale of atomic motion. In this work, we propose FlashMD, a method to predict the evolution of positions and momenta over strides that are between one and two orders of magnitude longer than typical MD time steps. We incorporate considerations on the mathematical and physical properties of Hamiltonian dynamics in the architecture, generalize the approach to allow the simulation of any thermodynamic ensemble, and carefully assess the possible failure modes of a direct MD approach. We validate FlashMD’s accuracy in reproducing equilibrium and time‐dependent properties, using both system‐specific and general-purpose models, extending the ability of MD simulation to reach the long time scales needed to model microscopic processes of high scientific and technological relevance.
Filippo Bigi, Sanggyu Chong, Agustinus Kristiadi, Michele Ceriotti
NeurIPS2