# Transfer learning from first-principles calculations to experiments with chemistry-informed domain transformation

arXiv: https://arxiv.org/abs/2504.02848 · HTML: https://mlsanity.com/paper/2504.02848/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 9 of its 64 references that are in the map.
- First posted on arXiv 20 Mar 2025.

## Builds on (most cited first, 9 of 9)

- [PyTorch: An Imperative Style, High-Performance Deep Learning Library](https://mlsanity.com/paper/1912.01703/) (2019)
- [Deep Visual Domain Adaptation: A Survey](https://mlsanity.com/paper/1802.03601/) (2018)
- [The Open Catalyst 2020 (OC20) Dataset and Community Challenges](https://mlsanity.com/paper/2010.09990/) (2020)
- [Using Simulation and Domain Adaptation to Improve Efficiency of Deep Robotic Grasping](https://mlsanity.com/paper/1709.07857/) (2017)
- [The Open Catalyst 2022 (OC22) Dataset and Challenges for Oxide Electrocatalysts](https://mlsanity.com/paper/2206.08917/) (2022)
- [Rethinking Importance Weighting for Deep Learning under Distribution Shift](https://mlsanity.com/paper/2006.04662/) (2020)
- [Physics-Informed Machine Learning: A Survey on Problems, Methods and Applications](https://mlsanity.com/paper/2211.08064/) (2022)
- [AdsorbML: A Leap in Efficiency for Adsorption Energy Calculations using Generalizable Machine Learning Potentials](https://mlsanity.com/paper/2211.16486/) (2022)
- [Physics-informed neural networks for modeling rate- and temperature-dependent plasticity](https://mlsanity.com/paper/2201.08363/) (2022)

## Abstract (arXiv)

Simulation-to-Real (Sim2Real) transfer learning, the machine learning technique that efficiently solves a real-world task by leveraging knowledge from computational data, has received increasing attention in materials science as a promising solution to the scarcity of experimental data. We proposed an efficient transfer learning scheme from first-principles calculations to experiments based on the chemistry-informed domain transformation, that integrates the heterogeneous source and target domains by harnessing the underlying physics and chemistry. The proposed method maps the computational data from the simulation space (source domain) into the space of experimental data (target domain). During this process, these qualitatively different domains are efficiently integrated by a couple of prior knowledge of chemistry, (1) the statistical ensemble, and (2) the relationship between source and target quantities. As a proof-of-concept, we predict the catalyst activity for the reverse water-gas shift reaction by using the abundant first-principles data in addition to the experimental data. Through the demonstration, we confirmed that the transfer learning model exhibits positive transfer in accuracy and data efficiency. In particular, a significantly high accuracy was achieved despite using a few (less than ten) target data in domain transformation, whose accuracy is one order of magnitude smaller than that of a full scratch model trained with over 100 target data. This result indicates that the proposed method leverages the high prediction performance with few target data, which helps to save the number of trials in real laboratories.