7 papers
BLIPs: Bayesian Learned Interatomic Potentials
Dario Coscia, Pim de Haan, Max Welling
Machine Learning Interatomic Potentials (MLIPs) are becoming a central tool in simulation-based chemistry. However, like most deep learning models, MLIPs struggle to make accurate…
Non-Perturbative Trivializing Flows for Lattice Gauge Theories
Mathis Gerdes, Pim de Haan, Roberto Bondesan +1
Continuous normalizing flows are known to be highly expressive and flexible, which allows for easier incorporation of large symmetries and makes them a powerful computational tool…
The Open DAC 2025 Dataset for Sorbent Discovery in Direct Air Capture
Anuroop Sriram, Logan M. Brabson, Xiaohan Yu +12
Identifying useful sorbent materials for direct air capture (DAC) from humid air remains a challenge. We present the Open DAC 2025 (ODAC25) dataset, a significant expansion and imp…
A Lorentz-Equivariant Transformer for All of the LHC
Johann Brehmer, VÃctor Bresó, Pim de Haan +4
We show that the Lorentz-Equivariant Geometric Algebra Transformer (L-GATr) yields state-of-the-art performance for a wide range of machine learning tasks at the Large Hadron Colli…
Does equivariance matter at scale?
Johann Brehmer, Sönke Behrends, Pim de Haan +1
Given large datasets and sufficient compute, is it beneficial to design neural architectures for the structure and symmetries of each problem? Or is it more efficient to learn them…
Lorentz-Equivariant Geometric Algebra Transformers for High-Energy Physics
Jonas Spinner, Victor Bresó, Pim de Haan +3
Extracting scientific understanding from particle-physics experiments requires solving diverse learning problems with high precision and good data efficiency. We propose the Lorent…