AI4Science Tools
Curated collection of models and tools that actually work
Structure Prediction Academic
AlphaFold3
Joint structure prediction of complexes including proteins, nucleic acids, small molecules, and more.
protein structure DeepMind
Platform Commercial
NVIDIA BioNeMo
Cloud platform for training and deploying biomolecular AI models.
platform enterprise training
Structure Prediction MIT
Boltz-1
Open-source biomolecular structure prediction model. MIT licensed.
protein structure open-source
Structure Prediction Proprietary
Chai-1
Multi-modal foundation model for molecular structure prediction with drug discovery focus.
protein drug-discovery commercial
Molecular Docking MIT
DiffDock
Diffusion-based molecular docking. State-of-the-art blind docking performance.
docking diffusion drug-discovery
Protein Language Model Open (non-commercial)
ESM-3
Multimodal generative model that reasons over sequence, structure, and function.
protein language-model generative
Protein Design BSD
RFdiffusion
Diffusion model for de novo protein design from the Baker lab.
protein design diffusion
Molecular Representation MIT
UniMol
3D molecular pretraining framework for property prediction and generation.
molecule representation pretraining