Daniel Schwalbe-Koda
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Year of Publication:2021
Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites
The Journal of Chemical Physics,vol.154,pp.174109,2021
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Year of Publication:2021
Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks
Nature Communications,vol.12,pp.5104,2021
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Year of Publication:2021
Supramolecular Recognition in Crystalline Nanocavities Through Monte Carlo and Voronoi Network Algorithms
The Journal of Physical Chemistry C,vol.125 (5),pp.3009-3017,2021
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Year of Publication:2020
Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks
The Journal of Chemical Physics,vol.153,pp.164501,2020
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Year of Publication:2020
Generative Models for Automatic Chemical Design
Machine Learning Meets Quantum Physics,pp.445 – 467,2020
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Year of Publication:2020
Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces
Chem,vol.7(3),pp.738-51,2020
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Year of Publication:2019
Graph similarity drives zeolite diffusionless transformations and intergrowth
Nature Materials,vol.18,pp.1177 – 1179,2019