Figure 1: Active learning pipeline

Active Learning for Machine Learning Driven Molecular Dynamics

Preprint PDF Publication
Figure 1: Active learning pipeline

Active Learning for Machine Learning Driven Molecular Dynamics

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Preprint PDF Publication

Abstract

By requesting new training data when trajectories reach poorly sampled configurations, our active learning framework improves coarse-grained molecular simulations.

Type
Conference paper
Publication
NeurIPS 2025 Machine Learning and the Physical Sciences Workshop

Extract from the paper: Figure 1: Active learning pipeline

Figure 1: Active learning pipeline. Source paper, page 3.