Zero Shot Molecular Generation via Similarity Kernels

2 code implementations • 13 Feb 2024 • Rokas Elijošius, Fabian Zills, Ilyes Batatia, Sam Walton Norwood, Dávid Péter Kovács, Christian Holm, Gábor Csányi

Using insights from the trained model, we present Similarity-based Molecular Generation (SiMGen), a new method for zero shot molecular generation.

ZnTrack -- Data as Code

1 code implementation • 19 Jan 2024 • Fabian Zills, Moritz Schäfer, Samuel Tovey, Johannes Kästner, Christian Holm

The past decade has seen tremendous breakthroughs in computation and there is no indication that this will slow any time soon.

Management

Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments

1 code implementation • 3 Dec 2023 • Viktor Zaverkin, Julia Netz, Fabian Zills, Andreas Köhn, Johannes Kästner

We propose a machine learning method to model molecular tensorial quantities, namely the magnetic anisotropy tensor, based on the Gaussian-moment neural-network approach.