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05/18/2023
Blackout Diffusion: Generative Diffusion Models in Discrete-State Spaces
Typical generative diffusion models rely on a Gaussian diffusion process...
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09/20/2022
Predictive Scale-Bridging Simulations through Active Learning
Throughout computational science, there is a growing need to utilize the...
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02/10/2021
Computationally Efficient Multiscale Neural Networks Applied To Fluid Flow In Complex 3D Porous Media
The permeability of complex porous materials can be obtained via direct ...
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11/25/2020
Rapid Exploration of Optimization Strategies on Advanced Architectures using TestSNAP and LAMMPS
The exascale race is at an end with the announcement of the Aurora and F...
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06/09/2020
Simple and efficient algorithms for training machine learning potentials to force data
Abstract Machine learning models, trained on data from ab initio quantum...
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05/06/2020
Modeling nanoconfinement effects using active learning
Predicting the spatial configuration of gas molecules in nanopores of sh...
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03/10/2020
Automated discovery of a robust interatomic potential for aluminum
Atomistic molecular dynamics simulation is an important tool for predict...
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01/28/2018
Less is more: sampling chemical space with active learning
The development of accurate and transferable machine learning (ML) poten...
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09/29/2017
Hierarchical modeling of molecular energies using a deep neural network
We introduce the Hierarchically Interacting Particle Neural Network (HIP...
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11/08/2016