Chemia: Chemical Representation and Analysis using Neural and Ensemble models
☆49Jul 8, 2025Updated 8 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
- A TCL code for the calculation of mass/number density of a system.☆19Jun 21, 2024Updated last year
- ParametrizANI - Fast, Accurate and Free Dihedral Parametrization in the Cloud with TorchANI☆22Jul 28, 2025Updated 7 months ago
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆16Nov 28, 2023Updated 2 years ago
- VenomPred 2.0 API☆11Feb 4, 2026Updated last month
- DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 4 months ago
- ☆26Jan 23, 2026Updated 2 months ago
- Benchmarking of 1D pattern classification networks☆10Jul 19, 2023Updated 2 years ago
- ☆21Feb 3, 2026Updated last month
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- A simple program to solve the Eyring Equation and first/second order kinetics.☆22Jun 23, 2025Updated 9 months ago
- ☆12Mar 12, 2023Updated 3 years ago
- ☆22Apr 27, 2015Updated 10 years ago
- ☆31Nov 8, 2025Updated 4 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Learning to Group Auxiliary Datasets for Molecule, NeurIPS2023☆18Dec 19, 2023Updated 2 years ago
- Heterogeneous relational message passing networks (HermNet)☆14Oct 10, 2022Updated 3 years ago
- ☆10Mar 5, 2025Updated last year
- 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。☆20Sep 19, 2024Updated last year
- a curated list of resources for everyone interested in learning about digital chemistry☆41Jan 25, 2026Updated 2 months ago
- Investigation of Thermal Runaway Models in MCMB Lithium Ion Batteries☆13Aug 27, 2023Updated 2 years ago
- [ICLR 2025] <MOOSE-Chem: Large Language Models for Rediscovering Unseen Chemistry Scientific Hypotheses>☆51Nov 12, 2025Updated 4 months ago
- Multiscale exploration of informative latent features for accurate deep eutectic solvents viscosity prediction☆10Apr 13, 2025Updated 11 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆54Apr 30, 2025Updated 10 months ago
- NanoOpt: Deriving potentials for coarse-grained nanoparticles via potential-matching☆11Oct 8, 2021Updated 4 years ago
- ☆11Aug 30, 2020Updated 5 years ago
- ☆12Nov 23, 2025Updated 4 months ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated last year
- Tools and scripts I wrote and regularly use☆75Apr 28, 2022Updated 3 years ago
- 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
- Quantum to Molecular Mechanics (Q2MM)☆26Feb 10, 2026Updated last month
- 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.
- 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
- 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 19, 2026Updated last week
- ☆13Jul 25, 2025Updated 8 months ago
- Various scripts for quantum chemistry (mainly ORCA)☆15Feb 6, 2025Updated last year