Stars
Message Passing Neural Networks for Molecule Property Prediction
A simple bash script to set wallpapers according to current time, using cron job scheduler.
Schedule-Free Optimization in PyTorch
A photo organizer for your file system without sticking to any application or vendor. Extract when and where (reverse geocoding) your photos are taken, archive or copy into a new organized folder w…
Python interactive dashboards for learning data science
Simple RDKit molecule editor GUI using PySide
Convert Machine Learning Code Between Frameworks
STORMM: Structure and TOpology Replica Molecular Mechanics
A foundational package for molecular predictive modelling
Well-documented Python demonstrations for spatial data analytics, geostatistical and machine learning to support my courses.
A comprehensive toolkit for predicting free energies
A package for all physics based/related models
Astrophotography + raspberry pi HQ camera = AstroPitography
Implementation of Particle Guidance: non-I.I.D. Diverse Sampling with Diffusion Models
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
molecular plots in Jupyter, powererd by Blender Geometry Nodes
Pose checks for 3D Structure-based Drug Design methods
Quantum chemistry program executor and IO standardizer (QCSchema).
a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
End-To-End Molecular Dynamics (MD) Engine using PyTorch
A physical property evaluation toolkit from the Open Forcefield Consortium.