Hückel model + JAX
☆14Oct 13, 2022Updated 3 years ago
Alternatives and similar repositories for huxel_molecule_desing
Users that are interested in huxel_molecule_desing are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆22May 11, 2023Updated 3 years ago
- An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings☆13Feb 1, 2025Updated last year
- The code corresponding to Predictive Minisci Late Stage Functionalization with Transfer Learning☆12Nov 20, 2024Updated last year
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- 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.
- ☆11Jan 16, 2020Updated 6 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Feb 5, 2022Updated 4 years ago
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆19Sep 19, 2022Updated 4 years ago
- ☆13Oct 21, 2018Updated 7 years ago
- ☆11May 12, 2019Updated 7 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Jan 23, 2024Updated 2 years ago
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆26Jul 28, 2024Updated 2 years ago
- Scripts for running lsc model on other datasets☆13May 25, 2019Updated 7 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Apr 4, 2019Updated 7 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.
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 4 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆41Apr 7, 2022Updated 4 years ago
- Molecular visualization for MDAnalysis with MolecularNodes in Blender☆21Mar 30, 2025Updated last year
- A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks☆141Jan 14, 2022Updated 4 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- RDKit Tools for the IPython Notebook☆46Oct 16, 2018Updated 7 years ago
- PaDEL ws descriptors engine☆14Jul 3, 2018Updated 8 years ago
- See http://dx.doi.org/10.1039/C7SC04156J for more details☆12Aug 28, 2023Updated 3 years ago
- Machine learning for molecules workshop 2022☆13Nov 30, 2022Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- MaxEnt code for fitting simulation outcomes/statistical models to observations☆18Jun 28, 2022Updated 4 years ago
- ☆17Jan 12, 2022Updated 4 years ago
- Δ-QML for medicinal chemistry☆112May 5, 2025Updated last year
- Fragment molecules for quantum mechanics torsion scans☆49Aug 1, 2026Updated last month
- Computing anomalous Hall conductivity in OpenMX☆12Sep 23, 2025Updated last year
- ☆12Aug 30, 2021Updated 5 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆22Nov 16, 2020Updated 5 years ago
- ☆16May 11, 2016Updated 10 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 10 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ICLR 2023: Learning to Extrapolate: A Transductive Approach☆11Aug 15, 2023Updated 3 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 19, 2026Updated last month
- Flexible Artificial Intelligence Docking☆20Aug 27, 2025Updated last year
- Machine learning predictions of bond dissociation energy☆68Sep 13, 2024Updated 2 years ago
- ☆36Apr 1, 2022Updated 4 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆22Nov 2, 2023Updated 2 years ago