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Collaborating Authors

 Mao, Zetian


Molecule Graph Networks with Many-body Equivariant Interactions

arXiv.org Artificial Intelligence

In recent years, machine learning (ML) models have shown great success in materials science by accurately predicting quantum properties of atomistic systems several orders of magnitude faster than ab initio simulations [1]. These ML models have practically assisted researchers in developing novel materials across various fields, such as fluorescent molecules [2], electret polymers [3] and so on. Graph neural networks (GNNs) [4, 5] are particularly notable among ML models for atomic systems because molecules are especially suitable for 3D graph representations where each atom is characterized by its 3D Cartesian coordinate. The 3D molecular information, such as bond lengths and angles, is crucial for model learning [6, 7, 8]. However, these rotationally invariant representations may lack directional information, causing the model to view distinct structures as identical [9, 10].


Dielectric Tensor Prediction for Inorganic Materials Using Latent Information from Preferred Potential

arXiv.org Artificial Intelligence

Dielectrics are materials with widespread applications in flash memory, central processing units, photovoltaics, capacitors, etc. However, the availability of public dielectric data remains limited, hindering research and development efforts. Previously, machine learning models focused on predicting dielectric constants as scalars, overlooking the importance of dielectric tensors in understanding material properties under directional electric fields for material design and simulation. This study demonstrates the value of common equivariant structural embedding features derived from a universal neural network potential in enhancing the prediction of dielectric properties. To integrate channel information from various-rank latent features while preserving the desired SE(3) equivariance to the second-rank dielectric tensors, we design an equivariant readout decoder to predict the total, electronic, and ionic dielectric tensors individually, and compare our model with the state-of-the-art models. Finally, we evaluate our model by conducting virtual screening on thermodynamical stable structure candidates in Materials Project. The material Ba\textsubscript{2}SmTaO\textsubscript{6} with large band gaps ($E_g=3.36 \mathrm{eV}$) and dielectric constants ($\epsilon=93.81$) is successfully identified out of the 14k candidate set. The results show that our methods give good accuracy on predicting dielectric tensors of inorganic materials, emphasizing their potential in contributing to the discovery of novel dielectrics.