Benchmark and Critical Evaluation for ML Force Fields with Molecular Simulations | Xiang Fu
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Title: Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations
Abstract: Molecular dynamics (MD) simulation techniques are widely used for various natural science applications. Increasingly, machine learning (ML) force field (FF) models begin to replace ab-initio simulations by predicting forces directly from atomic structures. Despite significant progress in this area, such techniques are primarily benchmarked by their force/energy prediction errors, even though the practical use case would be to produce realistic MD trajectories. We aim to fill this gap by introducing a novel benchmark suite for ML MD simulation. We curate representative MD systems, including water, organic molecules, peptide, and materials, and design evaluation metrics corresponding to the scientific objectives of respective systems. We benchmark a collection of state-of-the-art (SOTA) ML FF models and illustrate, in particular, how the commonly benchmarked force accuracy is not well aligned with relevant simulation metrics. We demonstrate when and how selected SOTA methods fail, along with offering directions for further improvement. Specifically, we identify stability as a key metric for ML models to improve. Our benchmark suite comes with a comprehensive open-source codebase for training and simulation with ML FFs to facilitate further work.
Speaker: Xiang Fu - / xiangfu_ml
Twitter Prudencio: / tossouprudencio
Twitter Therence: / therence_mtl
Twitter Jonny: / hsu_jonny
Twitter Valence Discovery: / valence_ai
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Chapters:
00:00 - Intro
01:45 - Molecular Dynamics Simulations
08:41 - ML Force Fields
18:11 - Simulation with Force Fields
26:02 - Force/energy Prediction Error
27:48 - Considerations in MD Simulations
30:10 - Scientifically Motivated Metrics
33:28 - Can SOTA ML Force Fields Simulate Various MD Systems? Key Results
48:49 - Takeaways
49:56 - Beyond Force Fields: A Spectrum of MD Simulation Problems
53:36 - Q+A