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followers: 5.0 following: 4.0 repos: 7.0 gists: 0.0

Name: CharlyEmpereurmot

Type: User

Company: @GMPavanLab

Bio: PhD, Comp. chemist/biologist passionate about nanomaterials, drugdesign, proteins, anything compchem and machine learning. Researcher @GMPavanLab .

Twitter: CEmpereurMot

Location: Lugano, Switzerland

CharlyEmpereurmot's Projects

eagcn icon eagcn

Multi-View Spectral Graph Convolution with Consistent Edge Attention for Molecular Modeling

fst-pso icon fst-pso

A settings-free global optimization method based on PSO and fuzzy logic

mdanalysis icon mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

pyemd icon pyemd

Fast EMD for Python: a wrapper for Pele and Werman's C++ implementation of the Earth Mover's Distance metric

pytorch-gat icon 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 icon saasbo

SAASBO: a package for high-dimensional bayesian optimization

swarm-cg icon 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

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