Deep Tensor Neural Network
☆79Jul 11, 2017Updated 9 years ago
Alternatives and similar repositories for dtnn
Users that are interested in dtnn are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SchNet - a deep learning architecture for quantum chemistry☆304Sep 4, 2018Updated 7 years ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆934Aug 2, 2026Updated last week
- Tensorflow + Molecules = TensorMol☆277Feb 11, 2021Updated 5 years ago
- ☆114Jul 25, 2024Updated 2 years ago
- Atoms In Molecules Neural Network Potential☆108Nov 21, 2019Updated 6 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.☆45Aug 13, 2019Updated 6 years ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆554Jul 20, 2026Updated 3 weeks ago
- Amons-based quantum machine learning for quantum chemistry☆26Nov 4, 2025Updated 9 months ago
- A library to interface molecules and machine learning.☆62Jul 31, 2019Updated 7 years ago
- ☆15Jan 30, 2022Updated 4 years ago
- ANI-1 neural net potential with python interface (ASE)☆230Mar 11, 2024Updated 2 years ago
- A machine learning environment for atomic-scale modeling in surface science and catalysis.☆122Jun 28, 2024Updated 2 years ago
- PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches☆66Apr 19, 2018Updated 8 years ago
- COMP6 Benchmark dataset for ML potentials☆42Jul 9, 2018Updated 8 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆704Apr 20, 2023Updated 3 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆72Sep 17, 2019Updated 6 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆168Jun 13, 2025Updated last year
- Simulate realistic quantum control sequences using QuTiP☆15Sep 9, 2022Updated 3 years ago
- Active learning☆29Dec 17, 2020Updated 5 years ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆105Aug 8, 2022Updated 4 years ago
- Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and an…☆13Dec 15, 2014Updated 11 years ago
- ☆12Sep 9, 2020Updated 5 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆103Nov 28, 2020Updated 5 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Electron-passing neural networks for charge partitioning in quantum chemistry☆10Dec 21, 2022Updated 3 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆68Apr 11, 2022Updated 4 years ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆119Apr 28, 2025Updated last year
- ☆68Jan 29, 2020Updated 6 years ago
- SOAP (Smooth Overlap of Atomic Positions) implementation with numpy☆11May 11, 2018Updated 8 years ago
- Deep learning for molecules quantum chemistry properties prediction☆39Apr 14, 2021Updated 5 years ago
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆78Feb 24, 2021Updated 5 years ago
- ☆23Jul 23, 2019Updated 7 years ago
- Code and scripts for theoretical and computational chemistry, developed in TCCL, Department of Chemistry, Tsinghua University. These sc…☆23Nov 29, 2013Updated 12 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A molecule generation benchmarking platform☆13Feb 22, 2018Updated 8 years ago
- ☆89Oct 9, 2025Updated 10 months ago
- Code for training PhysNet models☆117Oct 16, 2022Updated 3 years ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆62Jul 16, 2023Updated 3 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- Tensor network machine learning. Based on the paper "Supervised Learning with Quantum Inspired Tensor Networks" http://arxiv.org/abs/1605…☆165Apr 9, 2019Updated 7 years ago
- A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.☆69May 18, 2021Updated 5 years ago