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material-discovery

Here are 10 public repositories matching this topic...

PaddlePaddle / PaddleMaterials

Open-source AI infrastructure for materials science

deep-learning nmr-spectroscopy structure-generator property-prediction ai4science ai-for-science machine-learning-interatomic-potential material-discovery aiforscience ai-for-materials

Updated Sep 4, 2026
Python

atomicarchitects / equiformer_v3

EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers

machine-learning deep-learning molecular-dynamics pytorch drug-discovery force-field materials-science geometric-deep-learning e3nn machine-learning-interatomic-potential equivariant-neural-networks equivariant-graph-neural-network material-discovery catalyst-design mlip equiformer

Updated Apr 17, 2026
Python

farrisric / mcpy

Python package designed to run atomistic Monte Carlo simulations.

monte-carlo quantum-chemistry global-optimization monte-carlo-simulation phase-diagram monte-carlo-simulations nanoparticles monte-carlo-methods monte-carlo-sampling grand-canonical-monte-carlo material-discovery mlff machine-learning-interatomic-potentials

Updated Aug 24, 2026
Jupyter Notebook

mahindrautela / VAE-compositesdiscovery

Variational Autoencoders for composites generation

composite-materials variational-autoencoder guided-waves material-discovery

Updated Sep 27, 2024
PureBasic

lanl / mcts-materials

A Monte Carlo Tree Search (MCTS) implementation for discovering and optimizing stable intermetallic crystal structures containing uranium and f-block elements by iteratively exploring chemical space guided by formation energies and thermodynamic stability metrics from MACE energy calculations.

machine-learning monte-carlo-tree-search interatomic-potentials material-discovery

Updated Sep 30, 2026
Python

mghourchian86-creator / equiformer_v3

Implement SE(3)-equivariant graph attention transformers for efficient and expressive molecular modeling in PyTorch.

machine-learning deep-learning molecular-dynamics pytorch drug-discovery materials-science geometric-deep-learning e3nn machine-learning-interatomic-potential equivariant-neural-networks equivariant-graph-neural-network material-discovery catalyst-design mlip equiformer

Updated Oct 8, 2026

glgkghh7539 / Altermagnet-inverse-design

Data, trained XGBoost surrogate, and code for quantifying symmetry breaking as a design variable for giant altermagnetic spin splitting (MSBI)

machine-learning dft inverse-design altermagnetism material-discovery crystal-symmetry spin-splitting

Updated Sep 7, 2026
Python

abhinav-pandey29 / copper-alloy-recommendations

Generate copper alloy compositions based on thermal conductivity

python machine-learning research-project streamlit material-discovery

Updated Aug 6, 2024
Python

the-abadie / text-mining-synthesis

Fork of the Ceder Group's Text-Mining Synthesis packages

text-mining material-discovery

Updated Mar 6, 2025
Python

khelverskovp / atom-jepa

Atom-JEPA: Joint-Embedding Predictive Architecture for 3D Atomistic Systems

machine-learning deep-learning pytorch drug-discovery materials-science geometric-deep-learning self-supervised-learning admet qm9 e3nn jepa equivariant-graph-neural-network material-discovery matbench admet-prediction cuequivariance

Updated Oct 7, 2026
Python

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