Rubén Laplaza's repositories
best_batchers
Bayesian Optimization Hackathon for Chemistry and Materials, Project 15: Adaptive Batch Sizes for Bayesian Optimization of Reaction Yield
betterbib
:green_book: Update BibTeX files with info from online resources.
chainlit
Build Python LLM apps in minutes ⚡️
DearPyGui
Dear PyGui: A fast and powerful Graphical User Interface Toolkit for Python with minimal dependencies
Deep-Reinforcement-Learning-for-Automated-Stock-Trading-Ensemble-Strategy-ICAIF-2020
Deep Reinforcement Learning for Automated Stock Trading: An Ensemble Strategy. ICAIF 2020. Please star.
camlc24.github.io
Website of the CAMLC24 workshop
GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
kallisto
Efficiently calculate 3D-atomic/molecular features for quantitative structure-activity relationship approaches.
MAPIE
A scikit-learn-compatible module for estimating prediction intervals.
minimal_vae_on_selfies
A minimal implementation of a VAE on molecules, encoded as SELFIES
morfeus
A Python package for calculating molecular features
pikachu
Python-based Informatics Kit for Analysing Chemical Units
PyEnergyDiagrams
This is a simple script to plot energy profile diagrams using Python and matplotlib.
RAVE
Official implementation of the RAVE model: a Realtime Audio Variational autoEncoder
Reinforcement-learning-structure-prediction
Project of reinforcement Learning course of nanoscale structure prediction
rlaplaza.github.io
Academic website of R. Laplaza
some_helvetios_tools
Some scripts to be run on Helvetios.
some_jed_tools
Some useful scripts to run jobs in SCITAS Jed.
some_lcmdlc3_tools
Some scripts to be run on lcmdlc3.
spock
Volcano Plot fitting tool
xtb
Semiempirical Extended Tight-Binding Program Package
xtb-python
Python API for the extended tight binding program package
xtb_ase_io_calculator
ASE I/O calculator child class for the xTB code of Grimme and coworkers.