Alternatives and similar repositories for DADApy:

Users that are interested in DADApy are comparing it to the libraries listed below

• noegroup / bgflow
  Boltzmann Generators and Normalizing Flows in PyTorch
  ☆162Updated last year
• senya-ashukha / simple-equivariant-gnn
  A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
  ☆131Updated 3 years ago
• e3nn / e3nn-jax
  jax library for E3 Equivariant Neural Networks
  ☆204Updated 3 months ago
• pyt-team / TopoEmbedX
  Representation Learning on Topological Domains
  ☆80Updated last week
• vgsatorras / en_flows
  ☆60Updated 3 years ago
• leojklarner / gauche
  A Library for Gaussian Processes in Chemistry
  ☆227Updated 6 months ago
• smsharma / eqnn-jax
  Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.
  ☆32Updated 2 months ago
• blondegeek / e3nn_tutorial
  repository and website for tutorials on 3d Euclidean equivariant neural networks
  ☆71Updated 4 years ago
• thorben-frank / mlff
  Build neural networks for machine learning force fields with JAX
  ☆115Updated this week
• wwang2 / Coarse-Graining-Auto-encoders
  ☆40Updated 3 years 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…
  ☆54Updated 2 weeks ago
• plainerman / Variational-Doob
  Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling
  ☆49Updated last month
• DiffusionMapsAcademics / pyDiffMap
  Library for diffusion maps
  ☆46Updated 3 years ago
• sparks-baird / dist-matrix
  Fast Numba-enabled CPU and GPU computations of Earth Mover's (scipy.stats.wasserstein_distance) and Euclidean distances.
  ☆18Updated 4 months ago
• aspuru-guzik-group / phoenics
  Phoenics: Bayesian optimization for efficient experiment planning
  ☆92Updated 5 years ago
• risilab / cormorant
  Codebase for Cormorant Neural Networks
  ☆60Updated 2 years ago
• lie-nn / lie-nn
  Tools for building equivariant polynomials on reductive Lie groups.
  ☆30Updated last year
• google-research / e3x
  E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.
  ☆103Updated last month
• ma921 / BASQ
  (NeurIPS 2022) Fast Bayesian Inference with Batch Bayesian Quadrature via Kernel Recombination
  ☆19Updated last year
• noegroup / paper_boltzmann_generators
  ☆88Updated 3 years ago
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆72Updated 2 weeks ago
• 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…
  ☆214Updated last week
• ur-whitelab / maxent
  MaxEnt code for fitting simulation outcomes/statistical models to observations
  ☆16Updated 2 years ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆112Updated 6 months ago
• proteneer / timemachine
  Differentiate all the things!
  ☆149Updated this week
• ulissigroup / amptorch
  AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
  ☆60Updated last year
• openmm / spice-dataset
  A collection of QM data for training potential functions
  ☆171Updated 2 months ago
• n-gao / pesnet
  Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…
  ☆30Updated 10 months ago
• aspuru-guzik-group / olympus
  Olympus: a benchmarking framework for noisy optimization and experiment planning
  ☆85Updated 5 months ago
• google-deepmind / flows_for_atomic_solids
  ☆50Updated 2 years ago