#
Starred repositories
10 Lessons to Get Started Building AI Agents
A quantitative benchmark and analysis of molecular large language models.
🦉 OWL: Optimized Workforce Learning for General Multi-Agent Assistance in Real-World Task Automation
No fortress, purely open ground. OpenManus is Coming.
[ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models
Comprehensive benchmarking of protein-ligand structure prediction methods. (ICML 2024 AI4Science)
Official repository for the Boltz-1 biomolecular interaction model
A website displaying hundreds of charts made with Python
A collection of open source, actively maintained web apps for LLM applications
Browse SDFiles for unsanitizable molecules for manual intervention and fix
Robust Molecular Structure Recognition with Image-to-Graph Generation
Protein Ligand INteraction Dataset and Evaluation Resource
Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
RDKit related blog posts, notebooks, and data.
Scientific Computing for Chemists is a free text for teaching basic computing skills to chemists using Python, Jupyter notebooks, and the other Python packages. This text makes use of a variety of …
Scripts associated with the paper "Characterizing Uncertainty in Machine Learning for Chemistry". They show how the data for this paper were calculated.
Papers about Structure-based Drug Design (SBDD)
13th RDKit UGM. 11-13 September in Zurich, Switzerland
Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets
Ray is an AI compute engine. Ray consists of a core distributed runtime and a set of AI Libraries for accelerating ML workloads.
Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate …
Generative Flow Networks - GFlowNet
MSc Dissertation: Estimating Uncertainty in Machine Learning Models for Drug Discovery
Atom-in-SMILES tokenizer for SMILES strings.
Repository for the code associated with the paper Impact of applicability domains by Maxime Langevin et al.