Pinned Repositories
cell2mol
EquiReact
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
mikimo
A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.
MLKRR
Code for the Metric Learning for Kernel Ridge Regression algorithm
molecular_data_explorer
Python script to create a web app with Dash to visualize molecular data and molecular geometries
NaviCat
A platform for catalyst discovery
NaviCatGA
A flexible Genetic Algorithm Optimizer for the NaviCat project.
Q-stack
Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
RHO-Decomposition
Code to support the paper: A. Fabrizio, A. Grisafi, B. Meyer, M. Ceriotti, and C. Corminboeuf, “Electron density learning of non-covalent systems”, Chem. Sci. 10, 9492 (2019)
volcanic
A program to automatically generate volcano plots for catalysis.
Laboratory for Computational Molecular Design's Repositories
lcmd-epfl/cell2mol
lcmd-epfl/EquiReact
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
lcmd-epfl/Q-stack
Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
lcmd-epfl/volcanic
A program to automatically generate volcano plots for catalysis.
lcmd-epfl/NaviCat
A platform for catalyst discovery
lcmd-epfl/MLKRR
Code for the Metric Learning for Kernel Ridge Regression algorithm
lcmd-epfl/mikimo
A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions using energy data.
lcmd-epfl/NaviCatGA
A flexible Genetic Algorithm Optimizer for the NaviCat project.
lcmd-epfl/cibo
lcmd-epfl/FORMED_ML
Machine learning models for the FORMED database and downstream tasks.
lcmd-epfl/marc
A tool to select a subset of most representative conformers from a large conformational ensemble.
lcmd-epfl/SPAHM
Code to support the paper: A. Fabrizio, K. R. Briling, and C. Corminboeuf, “SPAHM: the Spectrum of Approximated Hamiltonian Matrices representations”, Digital Discovery, 2022, 1, 286–294
lcmd-epfl/EPSim
Energy Profile Similarity Maps
lcmd-epfl/b2r2-reaction-rep
B2R2 Reaction Representation
lcmd-epfl/SPAHM-RHO
Code to support the paper: K. R. Briling, Y. Calvino Alonso, A. Fabrizio, and C. Corminboeuf, “SPAHM(a,b): encoding the density information from guess Hamiltonian in quantum machine learning representations”, J. Chem. Theory Comput. 2024, 20, 1108−1117
lcmd-epfl/benchmark-barrier-learning
Benchmarking reaction representations for the learning of reaction barriers
lcmd-epfl/molassembler_script
Using the Molassembler python API to generate an ensemble of TS guesses from a template.
lcmd-epfl/reaction-representation
lcmd-epfl/ucGA
Uncertainty-Controlled Genetic Algorithm
lcmd-epfl/azo-xcite-tools
Code to support the paper: S. Vela, A. Fabrizio, K. R. Briling, and C. Corminboeuf, “Machine-Learning the Transition Density of the Productive Excited States of Azo-dyes”, J. Phys. Chem. Lett. 2021, 5957–5962.
lcmd-epfl/ILPSelect
lcmd-epfl/rafbl
lcmd-epfl/reply-physics-reactions
Code to accompany the reply to comment on "Physics-based representations for machine learning properties of chemical reactions".
lcmd-epfl/tools-cell2mol
A tools-barebone setting of cell2mol fro the materialscoud.
lcmd-epfl/Local_Kernel_Regression
lcmd-epfl/MD-NNP-tutorial
Introductory tutorial explaining how to train and use Behler-Parrinello NNPs in advanced molecular dynamics of complex systems
lcmd-epfl/mlr_organocatalyst_fragments
Python scripts for MLR regression fitting accompanying the paper "Harvesting the Fragment-Based Nature of Bifunctional Organocatalysts to Enhance Their Activity".
lcmd-epfl/SF_generative
Generative design platform for singlet-fission molecules
lcmd-epfl/spock
Empirical Volcano Plot fitting tool
lcmd-epfl/xtb_ase_io_calculator
ASE I/O calculator child class for the xTB code of Grimme and coworkers.