FNTwin
Computational Chemistry/Machine Learning guy focused on solving drug discovery from the ab initio
Valence-LabsMontreal, QC
Pinned Repositories
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
FrontEndVue
GPGO
MD_Stuffs
FNTwin's Repositories
FNTwin/GPGO
FNTwin/cluster_margin
Implementation of batch active learning at scale
FNTwin/FrontEndVue
FNTwin/ACEinterfaces
FNTwin/AdventOfCode2020
FNTwin/AdventOfCode2023
AoC2023
FNTwin/BayGPGO
FNTwin/blog
Build a Jekyll blog in minutes, without touching the command line.
FNTwin/Configurations
Small c++ scripts to generate configurations or files i needed for LAMMPS
FNTwin/MD_Stuffs
FNTwin/difftre
Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
FNTwin/FragDiffusion
code for the paper "DiGress: Discrete Denoising diffusion for graph generation"
FNTwin/GANs
FNTwin/i-pi
i-PI: a universal force engine
FNTwin/ImgToXLSX
FNTwin/kiko-now
Build a Jekyll blog in minutes, without touching the command line.
FNTwin/libmolgrid
Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
FNTwin/mess
MESS: Modern Electronic Structure Simulations
FNTwin/pkasolver
toolkit for prediction pKa values of small molecules via graph convolutional networks
FNTwin/plumed-feedstock
A conda-smithy repository for plumed.
FNTwin/PyTorch-VAE
A Collection of Variational Autoencoders (VAE) in PyTorch.
FNTwin/Render
Small rendering engine that I'll complete one day
FNTwin/Scratch-Linear-Reg
FNTwin/SimilarityAPI
FNTwin/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
FNTwin/summerschool_lab2
summerschool_lab2
FNTwin/SurfaceDefectsCNN
FNTwin/various