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.
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.
1 code implementation • 20 Nov 2023 • Julian Berberich, Daniel Fink, Daniel Pranjić, Christian Tutschku, Christian Holm
We derive tailored, parameter-dependent Lipschitz bounds for quantum models with trainable encoding, showing that the norm of the data encoding has a crucial impact on the robustness against perturbations in the input data.
1 code implementation • 3 Jul 2023 • Samuel Tovey, David Zimmer, Christoph Lohrmann, Tobias Merkt, Simon Koppenhoefer, Veit-Lorenz Heuthe, Clemens Bechinger, Christian Holm
Multi-Agent Reinforcement Learning (MARL) is a promising candidate for realizing efficient control of microscopic particles, of which micro-robots are a subset.
Multi-agent Reinforcement Learning reinforcement-learning +1
no code implementations • 1 May 2023 • Samuel Tovey, Sven Krippendorf, Konstantin Nikolaou, Christian Holm
This framework is then applied to the problem of optimal data selection for the training of NNs.
no code implementations • 25 Sep 2020 • Michael Kuron, Cameron Stewart, Joost de Graaf, Christian Holm
Most biological fluids are viscoelastic, meaning that they have elastic properties in addition to the dissipative properties found in Newtonian fluids.
Fluid Dynamics Soft Condensed Matter
2 code implementations • 22 Oct 2019 • Ganesh Sivaraman, Anand Narayanan Krishnamoorthy, Matthias Baur, Christian Holm, Marius Stan, Gabor Csányi, Chris Benmore, Álvaro Vázquez-Mayagoitia
We apply this scheme to a Hafnium dioxide (HfO2) dataset generated from a melt-quench ab initio molecular dynamics (AIMD) protocol.