8 papers
Interpretable Meta-Learning for Multi-Objective Chemical Search
Antonio Varagnolo, Yulia Pimonova, Michael G. Taylor +2
Navigating the vast space of synthetically accessible molecules demands surrogate models that are interpretable and capable of handling multiple competing objectives at the same ti…
Projected Hessian Learning: Fast Curvature Supervision for Accurate Machine-Learning Interatomic Potentials
Austin Rodriguez, Justin S. Smith, Sakib Matin +3
The Hessian matrix (second derivatives) encodes far richer local curvature of the potential energy surface than energies and forces alone. However, training machine-learning intera…
Knowledge Distillation of Noisy Force Labels for Improved Coarse-Grained Force Fields
Feranmi V. Olowookere, Sakib Matin, Aleksandra Pachalieva +2
Molecular dynamics simulations are an integral tool for studying the atomistic behavior of materials under diverse conditions. However, they can be computationally demanding in wal…
Effects of Structural Allocation of Geometric Task Diversity in Linear Meta-Learning Models
Saptati Datta, Nicolas W. Hengartner, Yulia Pimonova +2
Meta-learning aims to leverage information across related tasks to improve prediction on unlabeled data for new tasks when only a small number of labeled observations are available…
Meta-Learning Linear Models for Molecular Property Prediction
Yulia Pimonova, Michael G. Taylor, Alice Allen +2
Chemists in search of structure-property relationships face great challenges due to limited high quality, concordant datasets. Machine learning (ML) has significantly advanced pred…
Optimal Invariant Bases for Atomistic Machine Learning
Alice E. A. Allen, Emily Shinkle, Roxana Bujack +1
The representation of atomic configurations for machine learning models has led to the development of numerous descriptors, often to describe the local environment of atoms. Howeve…