Luis Itza Vazquez-Salazar's repositories
PhysNet_DER
Implementation of Deep Evidential Regression method for the PhysNet model
conformal-prediction
Lightweight, useful implementation of conformal prediction on real data.
awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
awesome-python-chemistry
A curated list of Python packages related to chemistry
basilea-beamer
Latex Beamer Template for Presentations (University of Basel, Department of Mathematics and Computer Science)
chemprop
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
H2pHe
Potential energy surface for H<sub>2</sub><sup>+</sup>--He
Hydradelta
Repository for the code of the $\Delta$-learning predictions of the hydra challenge
LIVazquezS.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
Martini3-small-molecules
Martini 3 small-molecule database
MP2-HeH2P-PES
Potential energy surface of HeH2P using MP2 method
PhysNet
Code for training PhysNet models
python-intro
Jupyter Notebooks for Python Introduction, University of Basel, May 2020
regression-prior-networks
An official PyTorch implementation of "Regression Prior Networks" for effective runtime uncertainty estimation.
SI_PhD_Thesis
Supporting information associated with my PhD thesis.
Tautobase
Contains relevant project files to publicly available tautomer database "Tautobase"
TautomersPaper
Files for publication on JCTC
xyz_to_orcaint
Python script to convert a standard xyz to orca internal coordinates format