hhaoyan / mbtrView external linksLinks
A code for calculating MBTR molecule/crystal structure representation. (https://doi.org/10.1088/2632-2153/aca005)
☆13Nov 15, 2022Updated 3 years ago
Alternatives and similar repositories for mbtr
Users that are interested in mbtr are comparing it to the libraries listed below
Sorting:
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 5 years ago
- Tensorflow implementation of message passing neural networks for molecules and materials☆12Mar 9, 2020Updated 5 years ago
- Machine Learning Package Targeted for Amorphous Materials.☆20Feb 19, 2021Updated 4 years ago
- This repository contains the implementation for our EMNLP 2023 paper: HoneyBee: Progressive Instruction Finetuning of Large Language Mode…☆31Jan 13, 2024Updated 2 years ago
- A tool for constructing accurate machine learning force fields in moir\'e systems☆13Feb 5, 2026Updated last week
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆36Sep 24, 2025Updated 4 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆33Apr 1, 2022Updated 3 years ago
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆14Jul 15, 2020Updated 5 years ago
- Automated Transition States Builder☆11Jun 1, 2023Updated 2 years ago
- Mean-field self-consistent equations for slave-boson superconductivity.☆12Jan 30, 2012Updated 14 years ago
- Bayesian inference of conformational populations☆13Jun 11, 2025Updated 8 months ago
- A protein language model for learning the SARS-CoV-2 fitness landscape☆12Apr 22, 2025Updated 9 months ago
- md++ code☆13Updated this week
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated last year
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Accelerated molecular crystal structure determination from powder diffraction data☆13Jun 20, 2025Updated 7 months ago
- Deep neural network based prediction model for gene essentiality prediction in microbes☆10Feb 11, 2021Updated 5 years ago
- A framework for conducting polymer reference interaction site model (PRISM) calculations☆45Jan 13, 2026Updated last month
- Repository for spectral neighbor analysis potential (SNAP) model development.☆38Jun 30, 2020Updated 5 years ago
- Code for the DiscoTope-3.0 paper and model☆14Oct 18, 2025Updated 3 months ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- CuPd cluster expansion calculations☆12Oct 27, 2016Updated 9 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- ☆11Nov 19, 2023Updated 2 years ago
- Generating Protein Variants with Different Generative Models (HMM, VAE, ESM-2, ProtGPT2)☆11Mar 14, 2024Updated last year
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Dec 19, 2017Updated 8 years ago
- Powder X-ray diffraction Rietveld refinement using FullProf.☆12Mar 20, 2022Updated 3 years ago
- A python package building CSL or approximate CSL interfaces of any two lattices and computing cell of non-identical displacement (CNID).☆18Feb 4, 2026Updated last week
- Solve the N-D time-independent Schrödinger equation for a single particle.☆10Nov 24, 2019Updated 6 years ago
- Demo for ci/cd docker in aws ECS☆11Sep 20, 2018Updated 7 years ago
- Supplementary scripts for Z1+ users☆16Dec 12, 2025Updated 2 months ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Jun 22, 2023Updated 2 years ago
- ☆17Nov 19, 2024Updated last year
- European Summer School on AI Course "Machines Climbing Pearl's Ladder of Causation"☆14Feb 20, 2024Updated last year
- A Python library for polymerization kinetics and related chemical engineering calculations.☆17Dec 31, 2025Updated last month
- Hands-on repository for fine-tuning Large Language Models (LLMs) in the clinical domain with tutorials☆13Jan 9, 2026Updated last month
- Official GitHub repository of the lecture "Multimodal Deep Learning for Recommendation", at the 2024 ACM RecSys Summer School☆12Oct 12, 2024Updated last year
- This repository has properties for different groups of material. The main idea is to provide accesible properties for comparison.☆14Jun 25, 2020Updated 5 years ago