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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
1472018
Gaussian process-based refinement of dispersion corrections
J Proppe, S Gugler, M Reiher
Journal of Chemical Theory and Computation 15 (11), 6046-6060, 2019
552019
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
392020
Quantum chemical roots of machine-learning molecular similarity descriptors
S Gugler, M Reiher
Journal of Chemical Theory and Computation 18 (11), 6670-6689, 2022
132022
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
82022
qcscine/puffin: Release 1.2. 0
M Bensberg, C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, ...
Zenodo, 2023
52023
qcscine/readuct: Release 3.0. 0
C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, M Steiner, ...
ETH Zurich, Laboratory of Physical Chemistry, 2021
42021
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
Molecular relaxation by reverse diffusion with time step prediction
K Kahouli, SSP Hessmann, KR Müller, S Nakajima, S Gugler, ...
arXiv preprint arXiv:2404.10935, 2024
2024
Supporting Information: SOED Python Code
S Gugler, M Reiher
CERN, 2024
2024
qcscine/readuct: Release 5.0. 0
M Bensberg, C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, ...
Zenodo, 2023
2023
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
Supporting Information: Quantum Chemical Roots of Machine-Learning Molecular Similarity Descriptors
S Gugler, M Reiher
Zenodo, 2022
2022
Quantum chemical roots of machine-learning molecular similarity
S Gugler, M Reiher
arXiv preprint arXiv:2207.03599, 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
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Articles 1–20