Extrapolative machine learning models for copolymers

Israrul H Hashmi

doi:10.1039/d4me00123k

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Extrapolative machine learning models for copolymers

2025-01-01

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Israrul H Hashmi

Karmakar, Rahul

Tarak K. Patra *

DOI：10.1039/d4me00123k

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Abstract

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Machine learning models have been progressively used for predicting materials' properties. These models can be built using pre-existing data and are useful for rapidly screening the physicochemical space of a material, which is astronomically large. However, ML models are inherently interpolative, and their efficacy for searching candidates outside a material's known range of properties is unresolved. Moreover, the performance of an ML model is intricately connected to its learning strategy and the volume of training data. Here, we determine the relationship between the extrapolation ability of an ML model, the size and range of its training dataset, and its learning approach. We focus on a canonical problem of predicting the properties of a copolymer as a function of the sequence of its monomers. Tree search algorithms, which learn the similarities between polymer structures, are found to be inefficient for extrapolation. Conversely, the extrapolation capability of neural networks and XGBoost models, which attempt to learn the underlying functional correlation between the structure and properties of polymers, shows strong correlations with the volume and range of training data. These findings have important implications on ML-based new material development.

Keywords:

MOLECULAR-DYNAMICS-SIMULATION

INVERSE DESIGN

POLYMERS