J. Comp. Chem. 2020, 41, 790-799
☆12Nov 21, 2019Updated 6 years ago
Alternatives and similar repositories for BAND-NN
Users that are interested in BAND-NN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆37Mar 28, 2022Updated 4 years ago
- TFN layers built using Tensorflow 2☆15Jul 15, 2021Updated 5 years ago
- RLMM is a reinforcement learning env for molecular modeling (currently only protein-ligand docking).☆11Nov 14, 2022Updated 3 years ago
- Amons-based quantum machine learning for quantum chemistry☆26Nov 4, 2025Updated 9 months ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆15Apr 4, 2025Updated last year
- 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.
- D. E. Shaw Research Technical Reports☆13Jul 4, 2022Updated 4 years ago
- Data and models (with prediction scripts) used in publications related to Apollo1060 platform☆64Jun 17, 2024Updated 2 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 5 years ago
- A package for density functional approximation using machine learning.☆28Sep 18, 2020Updated 5 years ago
- For advanced physics-driven combined with neural network enhancement force field.☆19Mar 9, 2026Updated 5 months ago
- Augmented Reality App☆10Nov 24, 2016Updated 9 years ago
- How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.☆32Jun 4, 2018Updated 8 years ago
- Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds☆10Jun 16, 2020Updated 6 years ago
- 3D molecular fingerprints (E3FP) paper repo☆15Mar 14, 2021Updated 5 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.
- ☆32Apr 18, 2025Updated last year
- some object detection algo☆14Jul 25, 2024Updated 2 years ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Apr 4, 2020Updated 6 years ago
- All opam packages using dune☆21Mar 6, 2023Updated 3 years ago
- GPU Accelerated Numerical Simulation Utility for Quantum Chemistry☆27Updated this week
- Python program for aggregation and reaction☆23Jul 5, 2026Updated last month
- A Kind Introduction to my Github Profile and its Structure☆13Jun 4, 2019Updated 7 years ago
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Jun 27, 2025Updated last year
- This repository contains all the sessions covered during the IIIT-H AI ML course.☆10Aug 30, 2021Updated 4 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.
- ☆13Jan 14, 2022Updated 4 years ago
- This is a repository for paper "Towards Data-driven Design of Asymmetric Hydrogenation of Olefins: Database and Hierarchical Learning".☆16Sep 10, 2025Updated 11 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆15Jan 12, 2021Updated 5 years ago
- Template-free prediction of organic reaction outcomes☆161Oct 10, 2019Updated 6 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆26May 18, 2024Updated 2 years ago
- Custom Object Detection using Tensorflow API☆14Dec 29, 2019Updated 6 years ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 8 months ago
- A data set of 20 million calculated off-equilibrium conformations for organic molecules☆105Aug 8, 2022Updated 4 years ago
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆81Jan 21, 2026Updated 6 months 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.
- A tool for creating and analyzing panoramic views of biological membranes in electron tomograms.☆18Mar 4, 2023Updated 3 years ago
- All things done for IIIT research.☆12Oct 28, 2020Updated 5 years ago
- A tutorial on 3D point set registration using SVD based approaches. We also investigate further objectives such as min. no. of point corr…☆13Aug 22, 2024Updated last year
- Benchmark and reference set for conformational energies in peptides☆12Oct 10, 2018Updated 7 years ago
- A fully featured ASE calculator for xTB☆25Oct 21, 2024Updated last year
- ☆12Sep 9, 2020Updated 5 years ago
- Create, use, and analyze machine learning potentials within the many-body expansion framework.☆10Sep 4, 2025Updated 11 months ago