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Name: Cristian Gabellini
Type: User
Company: Valence-Labs
Bio: Computational Chemistry/Machine Learning guy focused on solving drug discovery from the ab initio
Location: Montreal, QC
Cristian Gabellini's Projects
aceinterfaces
adventofcode2020
adventofcode2023
AoC2023
baygpgo
blog
Build a Jekyll blog in minutes, without touching the command line.
cluster_margin
Implementation of batch active learning at scale
configurations
Small c++ scripts to generate configurations or files i needed for LAMMPS
difftre
Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
fragdiffusion
code for the paper "DiGress: Discrete Denoising diffusion for graph generation"
frontendvue
gans
gpgo
i-pi
i-PI: a universal force engine
imgtoxlsx
kiko-now
Build a Jekyll blog in minutes, without touching the command line.
libmolgrid
Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
md_stuffs
pkasolver
toolkit for prediction pKa values of small molecules via graph convolutional networks
plumed-feedstock
A conda-smithy repository for plumed.
pytorch-vae
A Collection of Variational Autoencoders (VAE) in PyTorch.
render
Small rendering engine that I'll complete one day
scratch-linear-reg
similarityapi
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
summerschool_lab2
summerschool_lab2
surfacedefectscnn
various
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