This repository gathers the SchNet4AIM code along with some instructions and readme files.
☆15Mar 13, 2024Updated 2 years ago
Alternatives and similar repositories for SchNet4AIM
Users that are interested in SchNet4AIM are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆29Nov 3, 2025Updated 10 months ago
- ☆26Oct 26, 2022Updated 3 years ago
- Implementation of AGDIFF: Attention-Enhanced Diffusion for Molecular Geometry Prediction☆21Jun 19, 2025Updated last year
- FS-GNNTR: Few-shot Learning with Transformers via Graph Embeddings for Molecular Property Prediction☆19Mar 21, 2025Updated last year
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆19Oct 17, 2024Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- This is the repository of the EnviroDetaNet☆14Sep 3, 2024Updated 2 years ago
- A geometric deep learning model for predicting molecular tensorial properties and selected spectra with high accurately and efficiency☆14Nov 10, 2024Updated last year
- Official implementation of SketchMol.☆34Feb 14, 2025Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 6 months ago
- Bridging Smoothed Molecular Dynamics and Score-Based Learning for Conformational Ensembles☆21May 16, 2026Updated 3 months ago
- Enhanced sampling in the representation space of atomistic neural networks.☆17Updated this week
- An open-source active learning framework for training machine-learned interatomic potentials☆46Aug 27, 2026Updated last week
- Fast and accurate coarse-grained neural network molecular dynamics☆15Jul 13, 2026Updated last month
- generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.☆16Oct 19, 2019Updated 6 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Machine learning interatomic potential for condensed-phase reactive chemistry☆23Jun 6, 2024Updated 2 years ago
- eXtended Equivairant Graph Neural Network☆17Jul 23, 2025Updated last year
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆17Updated this week
- iPBSA minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods.…☆13Oct 10, 2023Updated 2 years ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- ☆19Jul 8, 2022Updated 4 years ago
- Repository for code and data related to Osmo publications.☆31Aug 31, 2023Updated 3 years ago
- ☆18Feb 26, 2026Updated 6 months ago
- ☆10Jul 13, 2026Updated last month
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- STable AutoCorrelation Integral Estimator for time-correlated data☆18Updated this week
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆42Mar 9, 2026Updated 5 months ago
- MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. confor…☆13Jan 22, 2024Updated 2 years ago
- ☆23Aug 18, 2026Updated 2 weeks ago
- ☆16Mar 8, 2024Updated 2 years ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆13Oct 2, 2023Updated 2 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆85Updated this week
- Deep Counterfactual Prediction with Categorical Backward Variables☆12Feb 8, 2023Updated 3 years ago
- JAX implementation of Learning to learn by gradient descent by gradient descent☆29Aug 5, 2025Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- ☆11Aug 29, 2022Updated 4 years ago
- ☆12Jun 17, 2022Updated 4 years ago
- Imitation learning from multiple experts☆13Aug 29, 2022Updated 4 years ago
- Hands-on with popular deep learning datasets and tasks☆13Apr 4, 2023Updated 3 years ago
- Machine Learned Interatomic Potential Tools☆25Updated this week
- Agentic framework combining the power of LLMs with domain-specific tools for materials science, enabling property extraction, simulations…☆23May 1, 2025Updated last year
- ☆25May 21, 2025Updated last year