An evaluation framework for machine learning models simulating high-throughput materials discovery.
MIT License
Learning Protein-Ligand Affinity with Atomic Environment Vectors
[ICLR 2024] SWE-Bench: Can Language Models Resolve Real-world Github Issues?
Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
A toolkit for visualizations in materials informatics.
To eventually become an unofficial Pytorch implementation / replication of Alphafold2, as details...
The Wren sits on its Roost in the Aviary.
A deep learning package for many-body potential energy representation and molecular dynamics
A materials discovery algorithm geared towards exploring high-performance candidates in new chemi...
Diffusion base mining
[ECCV2022] New benchmark for evaluating pre-trained model; New supervised contrastive learning fr...
A minimal benchmark for scalability, speed and accuracy of commonly used open source implementati...
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for...
Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2...
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking