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- Q-stack Public
Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
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- EquiReact Public
Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geometric Deep Learning for Chemical Reactions", J. Chem. Inf. Model. 2024, 64, 5771−5785
- marc Public
A tool to select a subset of most representative conformers from a large conformational ensemble.
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