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Deeperwin
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DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electron Schrödinger equation. DeepErwin supports weight-sharing when optimizing wave functions for multiple nuclear geometries and the usage of pre-trained neural network weights to accelerate optimization.
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The official repository for our paper "Are Neural Nets Modular? Inspecting Functional Modularity Through Differentiable Weight Masks". We develop a method for analyzing emerging functional modularity in neural networks based on differentiable weight masks and use it to point out important issues in current-day neural networks.
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