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Python interactive dashboards for learning data science
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.
The lean application framework for Python. Build sophisticated user interfaces with a simple Python API. Run your apps in the terminal and a web browser.
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Scores for Hydrophobicity and Charges based on SASAs
This a colab notebook to understand NormalizingFlow.
DScribe is a python package for creating machine learning descriptors for atomistic systems.