CharlyEmpereurmot
PhD, Comp. chemist/biologist passionate about nanomaterials, drugdesign, proteins, anything compchem and machine learning. Researcher @GMPavanLab .
@GMPavanLab Lugano, Switzerland
Pinned Repositories
fst-pso
A settings-free global optimization method based on PSO and fuzzy logic
EAGCN
Multi-View Spectral Graph Convolution with Consistent Edge Attention for Molecular Modeling
fst-pso
A settings-free global optimization method based on PSO and fuzzy logic
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
MT-TopLap
Multi-Task Topological Laplacian deep learning model that predicts binding free energy changes upon mutation
pyemd
Fast EMD for Python: a wrapper for Pele and Werman's C++ implementation of the Earth Mover's Distance metric
pytorch-GAT
My implementation of the original GAT paper (Veličković et al.). I've additionally included the playground.py file for visualizing the Cora dataset, GAT embeddings, an attention mechanism, and entropy histograms. I've supported both Cora (transductive) and PPI (inductive) examples!
saasbo
SAASBO: a package for high-dimensional bayesian optimization
Swarm-CG
SwarmCG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization
Swarm-CG
Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization
CharlyEmpereurmot's Repositories
CharlyEmpereurmot/EAGCN
Multi-View Spectral Graph Convolution with Consistent Edge Attention for Molecular Modeling
CharlyEmpereurmot/fst-pso
A settings-free global optimization method based on PSO and fuzzy logic
CharlyEmpereurmot/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
CharlyEmpereurmot/pyemd
Fast EMD for Python: a wrapper for Pele and Werman's C++ implementation of the Earth Mover's Distance metric
CharlyEmpereurmot/pytorch-GAT
My implementation of the original GAT paper (Veličković et al.). I've additionally included the playground.py file for visualizing the Cora dataset, GAT embeddings, an attention mechanism, and entropy histograms. I've supported both Cora (transductive) and PPI (inductive) examples!
CharlyEmpereurmot/saasbo
SAASBO: a package for high-dimensional bayesian optimization
CharlyEmpereurmot/Swarm-CG
SwarmCG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization