10 citations · 23 across the 7 of their papers we have counts for
9 papers
Efficient Neural Surrogates for Linear Radiation Transport on the Lattice and Hohlraum benchmarks
Carmelo Gonzales, Steffen Schotthöfer, Cory D. Hauck
Linear radiation transport equations (RTEs) form the simulation foundations underpinning design and analysis tasks in nuclear engineering, inertial confinement fusion, medical imag…
Predictive Uncertainty for Neural CAE Surrogates
Kaustubh Tangsali, Mohammad Amin Nabian, Kelvin Lee +2
Neural surrogates can substantially accelerate computer-aided engineering (CAE) workflows, but their use in design requires uncertainty estimates that remain meaningful across vary…
Ensembles of Neural Surrogates for Parametric Sensitivity in Ocean Modeling
Yixuan Sun, Romain Egele, Sri Hari Krishna Narayanan +6
Accurate simulations of the oceans are crucial in understanding the Earth system. Despite their efficiency, simulations at lower resolutions must rely on various uncertain paramete…
UniFFBench: Evaluating Universal Machine Learning Force Fields Against Experimental Measurements
Sajid Mannan, Vaibhav Bihani, Carmelo Gonzales +5
Universal machine learning force fields (UMLFFs) promise to revolutionize materials science by enabling rapid atomistic simulations across the periodic table. However, their evalua…
Energy & Force Regression on DFT Trajectories is Not Enough for Universal Machine Learning Interatomic Potentials
Santiago Miret, Kin Long Kelvin Lee, Carmelo Gonzales +2
Universal Machine Learning Interactomic Potentials (MLIPs) enable accelerated simulations for materials discovery. However, current research efforts fail to impactfully utilize MLI…
Towards Foundation Models for Materials Science: The Open MatSci ML Toolkit
Kin Long Kelvin Lee, Carmelo Gonzales, Matthew Spellings +3
Artificial intelligence and machine learning have shown great promise in their ability to accelerate novel materials discovery. As researchers and domain scientists seek to unify a…
MatSciML: A Broad, Multi-Task Benchmark for Solid-State Materials Modeling
Kin Long Kelvin Lee, Carmelo Gonzales, Marcel Nassar +3
We propose MatSci ML, a novel benchmark for modeling MATerials SCIence using Machine Learning (MatSci ML) methods focused on solid-state materials with periodic crystal structures.…
Using Multiple Vector Channels Improves E(n)-Equivariant Graph Neural Networks
Daniel Levy, Sékou-Oumar Kaba, Carmelo Gonzales +2
We present a natural extension to E(n)-equivariant graph neural networks that uses multiple equivariant vectors per node. We formulate the extension and show that it improves perfo…
The Open MatSci ML Toolkit: A Flexible Framework for Machine Learning in Materials Science
Santiago Miret, Kin Long Kelvin Lee, Carmelo Gonzales +2
We present the Open MatSci ML Toolkit: a flexible, self-contained, and scalable Python-based framework to apply deep learning models and methods on scientific data with a specific…