Materials Chemistry

24 resources · page 1 of 1

• BEEP

  Creator not supplied; see original source.

  TRI BEEP GitHub repo: tools for battery evaluation and early prediction of cycle life from cycling data.

  Not applicable (entity) · unknown · unknown resource · en

• ChemCrow

  Creator not supplied; see original source.

  ChemCrow GitHub repo: LLM agent package using chemistry tools for reasoning-intensive tasks.

  Not applicable (entity) · unknown · unknown resource · en

• CHGNet

  Creator not supplied; see original source.

  CHGNet GitHub repo (Ceder Group): pretrained universal neural network potential for charge-informed atomistic modelling.

  Not applicable (entity) · unknown · unknown resource · en

• DeePMD-kit

  Creator not supplied; see original source.

  DeePMD-kit GitHub repo: deep learning package for many-body potential energy and molecular dynamics.

  Not applicable (entity) · unknown · unknown resource · en

• DimeNet

  Creator not supplied; see original source.

  DimeNet GitHub repo: DimeNet and DimeNet++ directional message-passing models for molecules.

  Not applicable (entity) · unknown · unknown resource · en

• FAIR Chemistry

  Creator not supplied; see original source.

  Meta FAIR Chemistry GitHub repo: machine learning methods and models for chemistry and materials.

  Not applicable (entity) · unknown · unknown resource · en

• FAIR Chemistry Documentation

  Creator not supplied; see original source.

  FAIR Chemistry documentation: open catalysis, materials and molecule datasets such as Open Catalyst, OMat and OMol, plus models.

  Not applicable (entity) · unknown · unknown resource · en

• GemNet

  Creator not supplied; see original source.

  TUM-DAML GemNet GitHub repo: TensorFlow implementation of the GemNet directional message-passing model for molecules.

  Not applicable (entity) · unknown · unknown resource · en

• Lila Sciences

  Creator not supplied; see original source.

  Lila Sciences: company building AI systems and automated labs for scientific discovery.

  Not applicable (entity) · unknown · unknown resource · en

• M3GNet

  Creator not supplied; see original source.

  M3GNet GitHub repo: materials graph network with three-body interactions as an interatomic potential.

  Not applicable (entity) · unknown · unknown resource · en

• MACE

  Creator not supplied; see original source.

  MACE GitHub repo: equivariant machine learning interatomic potentials for atomistic simulation.

  Not applicable (entity) · unknown · unknown resource · en

• materials

  Creator not supplied; see original source.

  DeepMind materials_discovery GitHub repo: GNoME dataset of predicted stable crystals, models and Colabs.

  Not applicable (entity) · unknown · unknown resource · en

• MatterGen

  Creator not supplied; see original source.

  Microsoft MatterGen GitHub repo: generative model for designing inorganic materials.

  Not applicable (entity) · unknown · unknown resource · en

• NequIP

  Creator not supplied; see original source.

  NequIP GitHub repo: E(3)-equivariant neural network interatomic potentials.

  Not applicable (entity) · unknown · unknown resource · en

• Periodic Labs

  Creator not supplied; see original source.

  Periodic Labs: company using AI and autonomous labs for materials science discovery.

  Not applicable (entity) · unknown · unknown resource · en

• TorchANI

  Creator not supplied; see original source.

  TorchANI GitHub repo: library for training and using ANI neural network potentials for molecules.

  Not applicable (entity) · unknown · unknown resource · en

• Uni-Mol

  Creator not supplied; see original source.

  Uni-Mol GitHub repo (DP Technology): 3D molecular pretraining models for property prediction and docking.

  Not applicable (entity) · unknown · unknown resource · en

• Autonomous chemical research with large language models (Coscientist)

  Creator not supplied; see original source.

  Nature paper (2023) on Coscientist, autonomous chemical research with large language models.

  Advanced · unknown · unknown resource · en

• Scaling deep learning for materials discovery (GNoME)

  Creator not supplied; see original source.

  Nature paper (2023) on GNoME, scaling deep learning to discover new stable materials.

  Advanced · unknown · unknown resource · en

• MatGL

  Creator not supplied; see original source.

  MatGL: graph deep learning library for materials property prediction and interatomic potentials.

  Advanced · unknown · unknown resource · en

• matminer

  Creator not supplied; see original source.

  matminer documentation: Python library for mining materials data and generating features for ML models.

  Advanced · unknown · unknown resource · en

• PaiNN

  Creator not supplied; see original source.

  arXiv HTML version of the PaiNN paper (2021) on equivariant message passing for molecular property prediction.

  Advanced–Expert · unknown · unknown resource · en

• SchNet: A continuous-filter convolutional neural network for modeling quantum interactions

  Creator not supplied; see original source.

  arXiv paper (2017) introducing SchNet, a continuous-filter convolutional network for modelling quantum interactions in molecules.

  Advanced–Expert · unknown · unknown resource · en

• SchNet: a deep learning architecture for molecules and materials

  Creator not supplied; see original source.

  arXiv paper (2017) "SchNet - a deep learning architecture for molecules and materials", using continuous-filter convolutions to predict molecular energies and forces.

  Advanced–Expert · unknown · unknown resource · en

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