StefanoMuscat
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Training and prediction scripts for Chemprop models trained on ADMET datasets
Code for unsupervised clustering of time-correlated data.
Automated Adaptive Absolute alchemical Free Energy calculator
CAMEL framework-based multi-agent system for task-driven and dynamic environments
Message Passing Neural Networks for Molecule Property Prediction
The interactive graphing library for Python ✨ This project now includes Plotly Express!
Language models for drug discovery using torchrl
Example 📓 Jupyter notebooks that demonstrate how to build, train, and deploy machine learning models using 🧠 Amazon SageMaker.
An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
ETHmodlab / dragonfly_gen
Forked from atzkenneth/dragonfly_genDe novo drug design with deep interactome learning
NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model
A summary of all lucidrains repositores and links to training / research approaches by LAION or other communities.
Analyse Nucleic Acids Structure and Simulations with baRNAba
An analysis of a new experimentally-derived nucleic acid binding chemical library
Python implementation of Dynamical Network Analysis
Integrating Molecular Simulation and Experimental Data
A scientific image processing software suite with a focus on CryoEM and CryoET
Grow ensembles of disordered biomolecules from fragment libraries
single-structure and ensemble refinement with cryo-EM maps
Deep learning for cryo-EM maps post-processing
😸 Soothing pastel theme for the high-spirited!
🧝♂️ Soothing pastel theme for Gnome Terminal
Course to get into Large Language Models (LLMs) with roadmaps and Colab notebooks.
Collective variables library for molecular simulation and analysis programs