Cristian Gabellini's repositories
cluster_margin
Implementation of batch active learning at scale
AdventOfCode2023
AoC2023
blog
Build a Jekyll blog in minutes, without touching the command line.
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"
i-pi
i-PI: a universal force engine
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
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
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
summerschool_lab2
summerschool_lab2