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atomistic-machine-learning

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JuDFTteam / best-of-atomistic-machine-learning

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🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

molecular-dynamics density-functional-theory computational-chemistry scientific-computing drug-discovery quantum-chemistry awesome-list materials-informatics condensed-matter electronic-structure surrogate-models atomistic-machine-learning interatomic-potentials scientific-machine-learning materials-discovery computational-materials-science best-of-list ai4science
  • Updated Apr 30, 2026

VectorInstitute / atomgen

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Library for handling atomistic graph datasets focusing on transformer-based implementations, with utilities for training various models, experimenting with different pre-training tasks, and a suite of pre-trained models with huggingface integrations

machine-learning transformers pytorch pretrained-models materials-science atomistic-simulations atomistic-models fine-tuning atomistic-machine-learning huggingface ai-for-science
  • Updated Apr 28, 2026
  • Python

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