Kohei Numata | Searcharxiv

arXiv2026

Quantum machine learning interatomic potential: Application of variational quantum algorithm

This study applied quantum circuit learning, a commonly used hybrid quantum-classical machine learning algorithm, to a machine learning interatomic potential (MLIP) for predicting the energies of molecules in molecular datasets. We retrained the ANI model using the quantum transfer learning architecture [Mari et al., Quantum, 4:340, 2020] and evaluated numerical accuracy with a quantum circuit simulator. The evaluation confirmed that inserting a quantum circuit into the classical neural network of the MLIP yielded slightly higher accuracy than the fully classical neural network under certain conditions. In particular, the model incorporating a quantum circuit was more effective when the pretraining model had room for improvement in accuracy. These findings may contribute to advancing the application of quantum machine learning for MLIPs.

quant-ph↗

arXiv2020

Stochastic Threshold Model Trees: A Tree-Based Ensemble Method for Dealing with Extrapolation

In the field of chemistry, there have been many attempts to predict the properties of unknown compounds from statistical models constructed using machine learning. In an area where many known compounds are present (the interpolation area), an accurate model can be constructed. In contrast, data in areas where there are no known compounds (the extrapolation area) are generally difficult to predict. However, in the development of new materials, it is desirable to search this extrapolation area and discover compounds with unprecedented physical properties. In this paper, we propose Stochastic Threshold Model Trees (STMT), an extrapolation method that reflects the trend of the data, while maintaining the accuracy of conventional interpolation methods. The behavior of STMT is confirmed through experiments using both artificial and real data. In the case of the real data, although there is no significant overall improvement in accuracy, there is one compound for which the prediction accuracy is notably improved, suggesting that STMT reflects the data trends in the extrapolation area. We believe that the proposed method will contribute to more efficient searches in situations such as new material development.

cs.LG↗