scifm / summer-school-2024

Related projects ⓘ

Alternatives and complementary repositories for summer-school-2024

• materials-data-facility / awesome-bayesian-optimization
  ☆35Updated 7 months ago
• jan-janssen / LangSim
  Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim
  ☆55Updated last month
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆15Updated 2 months ago
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆62Updated last year
• smsharma / eqnn-jax
  Annotated implementations of equivariant graph neural networks in Jax: EGNN, SEGNN, NequIP.
  ☆21Updated this week
• kjappelbaum / pyepal
  Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.
  ☆38Updated last month
• NVIDIA / cuEquivariance
  cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…
  ☆94Updated this week
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆32Updated 2 years ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆62Updated last year
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆30Updated 8 months ago
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆21Updated 2 months ago
• mariogeiger / allegro-jax
  ☆21Updated 7 months ago
• PV-Lab / ZoMBI
  Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…
  ☆16Updated 9 months ago
• sparks-baird / mat_discover
  A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
  ☆39Updated 3 months ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆34Updated 5 months ago
• mdsunivie / deeperwin
  DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…
  ☆53Updated 5 months ago
• williamratcliff / GNN-tutorial-APS-March-2023
  These are the slides associated with the GNN tutorial at the APS March Meeting
  ☆20Updated last year
• m-k-S / awesome-machine-learning-atomistic-simulation
  An overview of literature that discusses the use of machine learning for atomistic simulations
  ☆41Updated last year
• ACEsuit / mace-layer
  Higher order equivariant graph neural networks for 3D point clouds
  ☆33Updated last year
• tiwarylab / TERP
  Thermodynamically Explainable Representations of AI and other black-box Paradigms
  ☆30Updated 3 weeks ago
• zhenpengyao / Supramolecular_VAE
  ☆31Updated 4 years ago
• blaiszik / ml_publication_charts
  ☆38Updated 9 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆41Updated 2 months ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆66Updated 2 years ago
• lamalab-org / MatText
  Text-based modeling of materials.
  ☆25Updated 3 weeks ago
• Fung-Lab / StructRepGen
  Atomic Structure Generation from Reconstructing Structural Fingerprints
  ☆14Updated 2 years ago
• tummfm / Fused-EXP-DFT-MLP
  ☆11Updated 8 months ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆33Updated 3 months ago
• SSAGESLabs / PySAGES
  Python Suite for Advanced General Ensemble Simulations
  ☆75Updated 3 weeks ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆31Updated 2 weeks ago