Pinned Repositories
Asparagus
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)
cartographer
chemprop
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
conformal-prediction
Lightweight, useful implementation of conformal prediction on real data.
H2pHe
Potential energy surface for H<sub>2</sub><sup>+</sup>--He
PhysNet_DER
Implementation of Deep Evidential Regression method for the PhysNet model
xyz2mol
Converts and xyz file to an RDKit mol object
LIVazquezS's Repositories
LIVazquezS/PhysNet_DER
Implementation of Deep Evidential Regression method for the PhysNet model
LIVazquezS/Asparagus
LIVazquezS/conformal-prediction
Lightweight, useful implementation of conformal prediction on real data.
LIVazquezS/xyz2mol
Converts and xyz file to an RDKit mol object
LIVazquezS/awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
LIVazquezS/awesome-python-chemistry
A curated list of Python packages related to chemistry
LIVazquezS/basilea-beamer
Latex Beamer Template for Presentations (University of Basel, Department of Mathematics and Computer Science)
LIVazquezS/cartographer
LIVazquezS/chemprop
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
LIVazquezS/H2pHe
Potential energy surface for H<sub>2</sub><sup>+</sup>--He
LIVazquezS/Hydradelta
Repository for the code of the $\Delta$-learning predictions of the hydra challenge
LIVazquezS/LIVazquezS.github.io
Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
LIVazquezS/Martini3-small-molecules
Martini 3 small-molecule database
LIVazquezS/MP2-HeH2P-PES
Potential energy surface of HeH2P using MP2 method
LIVazquezS/paper_boltzmann_generators
LIVazquezS/PhysNet
Code for training PhysNet models
LIVazquezS/pids-notebooks
LIVazquezS/python-intro
Jupyter Notebooks for Python Introduction, University of Basel, May 2020
LIVazquezS/PythonCourseUNIBAS
LIVazquezS/qmlify
LIVazquezS/regression-prior-networks
An official PyTorch implementation of "Regression Prior Networks" for effective runtime uncertainty estimation.
LIVazquezS/RKHS_CH2O
LIVazquezS/SI_PhD_Thesis
Supporting information associated with my PhD thesis.
LIVazquezS/Tautobase
Contains relevant project files to publicly available tautomer database "Tautobase"
LIVazquezS/TautomersPaper
Files for publication on JCTC
LIVazquezS/Test_documention
LIVazquezS/Tikz_graphs
LIVazquezS/xyz_to_orcaint
Python script to convert a standard xyz to orca internal coordinates format