Search Results for author: Michael Scherbela

Found 4 papers, 4 papers with code

Variational Monte Carlo on a Budget -- Fine-tuning pre-trained Neural Wavefunctions

1 code implementation15 Jul 2023 Michael Scherbela, Leon Gerard, Philipp Grohs

Obtaining accurate solutions to the Schr\"odinger equation is the key challenge in computational quantum chemistry.

Variational Monte Carlo

Towards a Foundation Model for Neural Network Wavefunctions

4 code implementations17 Mar 2023 Michael Scherbela, Leon Gerard, Philipp Grohs

Furthermore, we provide ample experimental evidence to support the idea that extensive pre-training of a such a generalized wavefunction model across different compounds and geometries could lead to a foundation wavefunction model.

Variational Monte Carlo

Gold-standard solutions to the Schrödinger equation using deep learning: How much physics do we need?

2 code implementations19 May 2022 Leon Gerard, Michael Scherbela, Philipp Marquetand, Philipp Grohs

Finding accurate solutions to the Schr\"odinger equation is the key unsolved challenge of computational chemistry.

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