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Stefan Gugler
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Strategies and software for machine learning accelerated discovery in transition metal chemistry
A Nandy, C Duan, JP Janet, S Gugler, HJ Kulik
Industrial & Engineering Chemistry Research 57 (42), 13973-13986, 2018
1432018
Gaussian process-based refinement of dispersion corrections
J Proppe, S Gugler, M Reiher
Journal of Chemical Theory and Computation 15 (11), 6046-6060, 2019
542019
Enumeration of de novo inorganic complexes for chemical discovery and machine learning
S Gugler, JP Janet, HJ Kulik
Molecular Systems Design & Engineering 5 (1), 139-152, 2020
372020
Quantum chemical roots of machine-learning molecular similarity descriptors
S Gugler, M Reiher
Journal of Chemical Theory and Computation 18 (11), 6670-6689, 2022
112022
Reiher
C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, M Steiner, ...
M. qcscine/readuct: Release 4 (0), 2022
92022
Ligand additivity relationships enable efficient exploration of transition metal chemical space
N Arunachalam, S Gugler, MG Taylor, C Duan, A Nandy, JP Janet, ...
The Journal of Chemical Physics 157 (18), 2022
62022
qcscine/puffin: Release 1.2. 0
M Bensberg, C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, ...
Zenodo, 2023
42023
qcscine/readuct: Release 4.0. 0
C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, M Steiner, ...
ETH Zurich, 2022
42022
qcscine/utilities: Release 7.0. 0
A Baiardi, M Bensberg, F Bosia, C Brunken, KS Csizi, R Feldmann, ...
CERN, 2023
12023
SCINE READUCT 4.1. 0
C BRUNKEN, KS CSIZI, S GRIMMEL, S GUGLER, J SOBEZ, M STEINER, ...
12022
Machine learning with physics-based descriptors for quantum chemistry
S Gugler
ETH Zurich, 2023
2023
SCINE READUCT 5.1. 0
M BENSBERG, C BRUNKEN, KS CSIZI, S GRIMMEL, S GUGLER, ...
2023
qcscine/readuct: Release 5.0. 0
M Bensberg, C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, ...
Zenodo, 2023
2023
Supporting Information: Quantum Chemical Roots of Machine-Learning Molecular Similarity Descriptors
S Gugler, M Reiher
Zenodo, 2022
2022
Supporting Information for Journal Article" Gaussian Process-Based Refinement of Dispersion Corrections"
J Proppe, S Gugler, M Reiher
Zenodo, 2019
2019
Accelerating Inorganic Discovery with Machine Learning and Automation
H Kulik, JP Janet, A Nandy, C Duan, S Gugler
2018 AIChE Annual Meeting, 2018
2018
Strategies and Software for Accelerating Inorganic Molecular Design
H Kulik, JP Janet, C Duan, A Nandy, S Gugler
2018 AIChE Annual Meeting, 2018
2018
Enumerating the inorganic universe of small complexes for machine learning
S Gugler, JP Janet, H Kulik
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018
2018
Gaussian Process-Based Refinement of Dispersion Corrections
S Gugler, J Proppe, M Reiher
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Articles 1–19