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Stefan Gugler
Stefan Gugler
TU Berlin
Bestätigte E-Mail-Adresse bei tu-berlin.de - Startseite
Titel
Zitiert von
Zitiert von
Jahr
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
1652018
Gaussian process-based refinement of dispersion corrections
J Proppe, S Gugler, M Reiher
Journal of chemical theory and computation 15 (11), 6046-6060, 2019
622019
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
472020
Quantum chemical roots of machine-learning molecular similarity descriptors
S Gugler, M Reiher
Journal of Chemical Theory and Computation 18 (11), 6670-6689, 2022
162022
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
132022
Readuct
C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, M Steiner, ...
M. qcscine/readuct: Release 4 (0), 2022
9*2022
Molecular relaxation by reverse diffusion with time step prediction
K Kahouli, SSP Hessmann, KR Müller, S Nakajima, S Gugler, ...
Machine Learning: Science and Technology 5 (3), 035038, 2024
62024
qcscine/utilities: Release 7.0. 0
A Baiardi, M Bensberg, F Bosia, C Brunken, KS Csizi, R Feldmann, ...
CERN, 2023
42023
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/puffin: Release 1.2. 0
M Bensberg, C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, ...
Zenodo, 2023
32023
SCINE ReaDuct 5.1. 0
M BENSBERG, C BRUNKEN, KS CSIZI, S GRIMMEL, S GUGLER, ...
22023
qcscine/readuct: Release 6.0. 0
M Bensberg, C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, ...
12024
Towards Symbolic XAI – Explanation Through Human Understandable Logical Relationships between Features
T Schnake, F Rezaei Jafari, J Lederer, P Xiong, S Nakajima, S Gugler, ...
Available at SSRN 4927687, 2024
12024
SCINE READUCT 4.1. 0
C BRUNKEN, KS CSIZI, S GRIMMEL, S GUGLER, J SOBEZ, M STEINER, ...
12022
How simple can you go? An off-the-shelf transformer approach to molecular dynamics
M Eissler, T Korjakow, S Ganscha, OT Unke, KR MÞller, S Gugler
arXiv preprint arXiv:2503.01431, 2025
2025
Enhancing Diffusion Models Efficiency by Disentangling Total-Variance and Signal-to-Noise Ratio
K Kahouli, W Ripken, S Gugler, OT Unke, KR Müller, S Nakajima
arXiv preprint arXiv:2502.08598, 2025
2025
Physical-Chemistry-Inspired AI for Catalyst Design
S Gugler
Bunsen-Magazin 27 (1), 36-38, 2025
2025
Supporting Information: SOED Python Code
S Gugler, M Reiher
CERN, 2024
2024
qcscine/puffin: Release 2.0. 0
M Bensberg, C Brunken, KS Csizi, SA Grimmel, S Gugler, JG Sobez, ...
2024
SCINE READUCT 6.0. 0
M BENSBERG, C BRUNKEN, KS CSIZI, S GRIMMEL, S GUGLER, ...
2024
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