Scaling Law of Sim2Real Transfer Learning in Expanding Computational Materials Databases for Real-World Predictions

To address the challenge of limited experimental materials data, extensive physical property databases are being developed based on high-throughput computational experiments, such as molecular dynamics simulations. Previous studies have shown that fine-tuning a predictor pretrained on a computational database to a real system can result in models with outstanding generalization capabilities compared to learning from scratch. This study demonstrates the scaling law of simulation-to-real (Sim2Real) transfer learning for several machine learning tasks in materials science. Case studies of three prediction tasks for polymers and inorganic materials reveal that the prediction error on real systems decreases according to a power-law as the size of the computational data increases. Observing the scaling behavior offers various insights for database development, such as determining the sample size necessary to achieve a desired performance, identifying equivalent sample sizes for physical and computational experiments, and guiding the design of data production protocols for downstream real-world tasks.

Transfer learning with affine model transformation

Supervised transfer learning (TL) has received considerable attention because of its potential to boost the predictive power of machine learning in cases with limited data. In a conventional scenario, cross-domain differences are modeled and estimated using a given set of source models and samples from a target domain. For example, if there is a functional relationship between source and target domains, only domain-specific factors are additionally learned using target samples to shift the source models to the target. However, the general methodology for modeling and estimating such cross-domain shifts has been less studied. This study presents a TL framework that simultaneously and separately estimates domain shifts and domain-specific factors using given target samples. Assuming consistency and invertibility of the domain transformation functions, we derive an optimal family of functions to represent the cross-domain shift. The newly derived class of transformation functions takes the same form as invertible neural networks using affine coupling layers, which are widely used in generative deep learning. We show that the proposed method encompasses a wide range of existing methods, including the most common TL procedure based on feature extraction using neural networks. We also clarify the theoretical properties of the proposed method, such as the convergence rate of the generalization error, and demonstrate the practical benefits of separately modeling and estimating domain-specific factors through several case studies.