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P02 - Accurate Machine Learning Force Fields via Experimental and Simulation Data Fusion

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CEST
Climate, Weather and Earth Sciences
Chemistry and Materials
Computer Science, Machine Learning, and Applied Mathematics
Applied Social Sciences and Humanities
Engineering
Life Sciences
Physics
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Description

In molecular dynamics, Machine Learning potentials (MLPs) have seen tremendous success when trained bottom-up on ab initio forces and energies. MLPs enable simulation times out of reach for ab initio computations at accuracies out of reach for classical force fields. However, due to the underlying approximations when solving the Schrödinger equation, MLPs sometimes fail to quantitatively reproduce experimental data. On the other hand, training MLPs top-down on experimental target properties yields largely under-constrained force fields that fail to reproduce many off-target properties for which bottom-up models yield better results. To overcome these limitations, we present a combined bottom-up and top-down learning approach using titanium as a showcase. We show that a fused training approach yields an MLP in close agreement with DFT and experimental targets. Moreover, the fused model generalizes to several off-target properties and often performs better than training only on DFT data. The presented approach is general and applicable to generate highly accurate MLPs for other materials.

Presenter(s)

Presenter

Sebastien
Röcken
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Technical University of Munich

Sebastien Röcken is a 4th year PhD student in computational molecular dynamics at the chair of Multiscale Modeling of Fluid Materials (TUM). His work focuses on methodological advances in extending molecular dynamics with machine learning approaches. His recent work presents a method for coupling experimental and ab initio data to yield highly accurate machine learning potentials. Future interests include machine learning applications in developing drugs and sustainable materials. For contact, reach out at: s.roecken@tum.de

Authors