Open-Source Fermionic Neural Networks with Ionic Charge Initialization

• URL: http://arxiv.org/abs/2401.10287v1
• Date: Tue, 16 Jan 2024 08:51:58 GMT
• Title: Open-Source Fermionic Neural Networks with Ionic Charge Initialization
• Authors: Shai Pranesh, Shang Zhu, Venkat Viswanathan, Bharath Ramsundar
• Abstract summary: We integrate the FermiNet model into a standard and widely used open source library, DeepChem. We propose novel techniques to overcome the difficulties associated with the assignment of excess or lack of electrons for ions.
• Score: 0.0
• License: http://creativecommons.org/licenses/by-nc-nd/4.0/
• Abstract: Finding accurate solutions to the electronic Schr\"odinger equation plays an important role in discovering important molecular and material energies and characteristics. Consequently, solving systems with large numbers of electrons has become increasingly important. Variational Monte Carlo (VMC) methods, especially those approximated through deep neural networks, are promising in this regard. In this paper, we aim to integrate one such model called the FermiNet, a post-Hartree-Fock (HF) Deep Neural Network (DNN) model, into a standard and widely used open source library, DeepChem. We also propose novel initialization techniques to overcome the difficulties associated with the assignment of excess or lack of electrons for ions.

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