Stefan Gugler
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    • Finding Molecular Minima and Transition States with Reverse Diffusion
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    • Molecular relaxation by reverse diffusion with time step prediction
    • Towards Symbolic XAI -- Explanation Through Human Understandable Logical Relationships between Features
    • qcscine/puffin: Release 1.2. 0
    • qcscine/puffin: Release 1.2.0
    • qcscine/readuct: Release 5.0.0
    • qcscine/utilities: Release 7.0. 0
    • qcscine/utilities: Release 7.0.0
    • SCINE READUCT 5.1. 0
    • SCINE READUCT 5.1.0
    • Ligand additivity relationships enable efficient exploration of transition metal chemical space
    • Quantum chemical roots of machine-learning molecular similarity descriptors
    • Reiher
    • Reiher
    • SCINE READUCT 4.1. 0
    • qcscine/readuct: Release 3.0. 0
    • Enumeration of de novo inorganic complexes for chemical discovery and machine learning
    • Gaussian process-based refinement of dispersion corrections
    • Strategies and software for machine learning accelerated discovery in transition metal chemistry
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qcscine/puffin: Release 1.2. 0

Jan 1, 2023·
Moritz Bensberg
,
CHRISTOPH BRUNKEN
,
KATJA-SOPHIA CSIZI
,
Stephanie a Grimmel
,
Stefan Gugler
,
Jan-Grimo Sobez
,
MIGUEL STEINER
,
PAUL TÜRTSCHER
,
Jan Patrick Unsleber
,
THOMAS WEYMUTH
,
Others
· 0 min read
Cite
Type
Journal article
Publication
Zenodo
Last updated on Jan 1, 2023
← Towards Symbolic XAI -- Explanation Through Human Understandable Logical Relationships between Features Jan 1, 2024
qcscine/puffin: Release 1.2.0 Jan 1, 2023 →

© 2024 Stefan Gugler. This work is licensed under CC BY NC ND 4.0

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