spozdn

spozdn's Stars

• shankarpandala/lazypredict

  Lazy Predict help build a lot of basic models without much code and helps understand which models works better without any parameter tuning

  Language:Python3k29121349

• gasteigerjo/dimenet

  DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules" (NeurIPS-W 2020)

  Language:Python30443262

• efiminem/supershad

  Решения вступительных заданий в Школу анализа данных (ШАД)

  Language:TeX2279741

• orbital-materials/orb-models

  ORB forcefield models from Orbital Materials

  Language:Python21771723

• MailRuChamps/miniaicups

  Правила, исходники и прочее для aicups.ru

  Language:C++15730169139

• lab-cosmo/chemiscope

  An interactive structure/property explorer for materials and molecules

  Language:TypeScript1362013534

• isayev/ANI1_dataset

  A data set of 20 million calculated off-equilibrium conformations for organic molecules

  Language:Python96121118

• AlexDuvalinho/geometric-gnns

  List of Geometric GNNs for 3D atomic systems

  95117

• lab-cosmo/librascal

  A scalable and versatile library to generate representations for atomic-scale learning

  Language:C++802223217

• lab-cosmo/sphericart

  Multi-language library for the calculation of spherical harmonics in Cartesian coordinates

  Language:C++7553713

• aiqm/ANI1x_datasets

  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.

  Language:HTML61575

• metatensor/metatensor

  Self-describing sparse tensor data format for atomistic machine learning and beyond

  Language:Python571722519

• arthurkosmala/EwaldMP

  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)

  Language:Python43223

• zincware/MDSuite

  A post-processing engine for particle simulations

  Language:Python3822998

• sirmarcel/cmlkit

  tools for machine learning in condensed matter physics and quantum chemistry

  Language:Python34386

• Luthaf/vesin

  Compute neighbor lists for atomistic systems

  Language:Python324122

• ceriottm/iam-notebooks

  Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling

  Language:Jupyter Notebook26435

• BingqingCheng/ab-initio-thermodynamics-of-water

  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti

  Language:Jupyter Notebook255112

• cybermatt/russian-names

  Library for generation of russian names

  Language:Python24312

• metatensor/metatrain

  Training and evaluating machine learning models for atomistic systems.

  Language:Python22161367

• spozdn/pet

  Point Edge Transformer

  Language:Python19456

• spairet/nip

  Advanced configs for python

  Language:Python17121

• eth-cscs/pytorch-training

  PyTorch training at CSCS

  Language:Jupyter Notebook1510012

• lab-cosmo/nice

  Language:Mathematica121733

• lab-cosmo/sparse_accumulation

  Language:Python111831

• lab-cosmo/i-pi

  i-PI: a universal force engine

  Language:Python81906

• BIG-MAP/graph2mat

  graph2mat: Graph to matrix conversion

  Language:Python7240

• PicoCentauri/pycoulomb

  Python Implementation for Coulomb interactions

  Language:Python5101

• lab-cosmo/cosmo-tools

  Scripts, jupyter nbs, and general helpful stuff from COSMO by COSMO

  Language:TeX42306

• sirmarcel/eqt-archive

  data and code for "Probing the effects of broken symmetries in machine learning"

  Language:Jupyter Notebook10