Publications

Stefan Gugler, Markus Reiher (2022). Quantum chemical roots of machine-learning molecular similarity descriptors. Journal of Chemical Theory and Computation.
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Naveen Arunachalam, Stefan Gugler, Michael G Taylor, Chenru Duan, Aditya Nandy, Jon Paul Janet, Ralf Meyer, Jonas Oldenstaedt, Daniel BK Chu, Heather J Kulik (2022). Ligand additivity relationships enable efficient exploration of transition metal chemical space. The Journal of Chemical Physics.
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CHRISTOPH BRUNKEN, KATJA-SOPHIA CSIZI, Stephanie a Grimmel, Stefan Gugler, Jan-Grimo Sobez, MIGUEL STEINER, PAUL TÜRTSCHER, Jan Patrick Unsleber, ALAIN C VAUCHER, THOMAS WEYMUTH, Others (2021). qcscine/readuct: Release 3.0. 0. ETH Zurich, Laboratory of Physical Chemistry.
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Stefan Gugler, Jon Paul Janet, Heather J Kulik (2020). Enumeration of de novo inorganic complexes for chemical discovery and machine learning. Molecular Systems Design & Engineering.
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Jonny Proppe, Stefan Gugler, Markus Reiher (2019). Gaussian process-based refinement of dispersion corrections. Journal of Chemical Theory and Computation.
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Aditya Nandy, Chenru Duan, Jon Paul Janet, Stefan Gugler, Heather J Kulik (2018). Strategies and software for machine learning accelerated discovery in transition metal chemistry. Industrial & Engineering Chemistry Research.
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