wahorvat / ExpoNet

Electronic wavefunctions by energy based methods and self-attention

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Quantum Chemistry with Energy Transformers Networks

Quantum neural networks have been shown to deliver exceptional performance as surrogate models for problems in many-body quantum systems. To predict electronic wavefunctions, this repo brings together the energy transformer architect with transformer methods from Psiformer introduced by Deepmind.

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Electronic wavefunctions by energy based methods and self-attention

License:Apache License 2.0


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Language:Python 100.0%