Chemia: Chemical Representation and Analysis using Neural and Ensemble models
☆49Jul 8, 2025Updated 10 months ago
Alternatives and similar repositories for Chemia
Users that are interested in Chemia are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Data and script of Umbrella Sampling for molecular transmembrane☆14Jun 21, 2024Updated last year
- ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI☆22Jul 28, 2025Updated 9 months ago
- VenomPred 2.0 API☆11Feb 4, 2026Updated 3 months ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 6 months ago
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆18Nov 28, 2023Updated 2 years 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.
- ☆30Apr 23, 2026Updated last month
- Benchmarking of 1D pattern classification networks☆11Jul 19, 2023Updated 2 years ago
- ☆23Feb 3, 2026Updated 3 months ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- A simple program to solve the Eyring Equation and first/second order kinetics.☆22Jun 23, 2025Updated 11 months ago
- ☆12Mar 12, 2023Updated 3 years ago
- ☆37Nov 8, 2025Updated 6 months ago
- Learning to Group Auxiliary Datasets for Molecule, NeurIPS2023☆18Dec 19, 2023Updated 2 years ago
- ☆10Mar 5, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Convenient and efficient open-source toolbox for near infrared spectra auto preprocessing☆12May 29, 2024Updated last year
- 该项目需将多个eis数据（包含频率、实部、虚部）汇总到一个excel表格中（每个sheet一份数据），可将多个eis数据批量转化为DRT图谱。☆23Sep 19, 2024Updated last year
- Investigation of Thermal Runaway Models in MCMB Lithium Ion Batteries☆13Aug 27, 2023Updated 2 years ago
- ☆10Aug 21, 2020Updated 5 years ago
- Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction☆10Apr 13, 2025Updated last year
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆54Apr 30, 2025Updated last year
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- ☆11Aug 30, 2020Updated 5 years ago
- Calculate 3rd order elastic constant.☆13Mar 23, 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.
- Tools and scripts I wrote and regularly use☆76Apr 28, 2022Updated 4 years ago
- ☆14Mar 27, 2026Updated last month
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Cross-Platform Annotation Tool for Person Search Datasets☆11Aug 29, 2017Updated 8 years ago
- Quantum to Molecular Mechanics (Q2MM)☆25May 8, 2026Updated 2 weeks ago
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated this week
- A simple cyclic voltammetry simulator, built as a MATLAB app. Based on Appendix B in Bard & Faulkner.☆14Sep 13, 2021Updated 4 years ago
- ☆12Feb 28, 2020Updated 6 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- A script for calculating Fermi-Softness.☆13Feb 17, 2022Updated 4 years ago
- Demo code for the talk Dependent Types in Haskell in Hong Kong Functional Programming meetup☆16Dec 13, 2018Updated 7 years ago
- Script to check required packages for Schrödinger suite on Linux machine☆13Mar 23, 2026Updated 2 months ago
- Object-oriented refactoring of the YARP package☆26Updated this week
- ☆13Jul 25, 2025Updated 10 months ago
- Toolbox for fitting EIS curves to equivalent circuit models☆14Mar 4, 2019Updated 7 years ago
- Various scripts for quantum chemistry (mainly ORCA)☆15Feb 6, 2025Updated last year