CharlyEmpereurmot's repositories
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.
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