/tools/naqs-for-quantum-chemistry

naqs-for-quantum-chemistry

tomdbar/naqs-for-quantum-chemistry

43 stars11 forksPythonWebsiteAdded February 8, 2026
summary

This repository contains code for autoregressive neural-network wavefunctions aimed at solving the many-body Schrödinger equation in quantum chemistry. It provides tools for generating molecular data and running quantum chemistry experiments, leveraging machine learning techniques to enhance computational efficiency.

description

Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".

topics

neural-network-quantum-statesquantum-chemistrypytorchpublication

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