COMPARISONS WITH SUBTRACTION TRIC • Comparison with the
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AB INITIO MOLECULAR DYNAMICS AND RELAXATION
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LEARNING FORCE FIELDS
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MOLECULAR CASE STUDIES Carbon Dimer, Water, H, 0
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MACHINE LEARNING WORKFLOW
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C, ENERGY AND FORCE PREDICTIONS Challenges at Short Bond Lengths
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C, MOLECULAR DYNAMICS Does Averaging Help? NVE Bond Distance vs. Time
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EFFECTS OF STATISTICAL ERROR BARS HO Modeled via AMPTorch-DMC
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CH CI: A MORE SOPHISTICATED EXAMPLE Generalization to 9 Degrees of Freedom
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CONCLUSIONS AND OUTLOOK Machine Learning Methods Can Be Coupled with Quantum Monte Carlo Methods to Enable and Accelerate Calculations Difficult to Perform Using QMC Alone.
Description:
Explore a conference talk on extending quantum Monte Carlo methods through machine learning. Discover how active learning with AMPTorch predicts QMC-quality forces for molecular geometry relaxation and dynamics simulations. Learn about using Gaussian Process Regression to accurately predict solid energies in the thermodynamic limit. Examine case studies on carbon dimers, water, and H2O molecules, and understand the challenges of short bond lengths. Investigate the effects of statistical error bars and the generalization to multiple degrees of freedom. Gain insights into coupling machine learning methods with quantum Monte Carlo techniques to enable and accelerate complex calculations.
Extending the Reach of Quantum Monte Carlo Methods via Machine Learning