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03/14/2023
Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization
Neural-network quantum molecular dynamics (NNQMD) simulations based on m...
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12/02/2022
Multiscale Graph Neural Networks for Protein Residue Contact Map Prediction
Machine learning (ML) is revolutionizing protein structural analysis, in...
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11/20/2020
Graph Signal Recovery Using Restricted Boltzmann Machines
We propose a model-agnostic pipeline to recover graph signals from an ex...
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11/06/2020
Physic-informed Neural-Network Software for Molecular Dynamics Applications
We have developed a novel differential equation solver software called P...
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09/14/2020