GNN property predictor -> molecular generator
☆35Aug 14, 2025Updated last year
Alternatives and similar repositories for inv-design
Users that are interested in inv-design are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Structure-based drug design based on Retrieval Augmented Generation☆29Nov 7, 2025Updated 11 months ago
- Research repository to the publication: Navigating the Design Space of Equivariant Diffusion-Based Generative Models for De Novo 3D Molec…☆14Apr 2, 2024Updated 2 years ago
- Package for systematic insights into materials discovery models’ performance through standardized chemical cross-validation protocols☆13Nov 15, 2025Updated 11 months ago
- Simulating protein interactions with organometallic ligands using Universal Model of Atoms (UMA)☆15Apr 13, 2026Updated 6 months ago
- Deep Learning for Molecular Property Prediction in the Foundation Model Era☆16May 6, 2026Updated 5 months ago
- 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.
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated 2 years ago
- This repo contains the codes to run solvation free energy prediction.☆13May 1, 2022Updated 4 years ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- ☆13Apr 15, 2024Updated 2 years ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- ☆12Jul 7, 2026Updated 3 months ago
- ☆18Feb 26, 2026Updated 7 months ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆37May 23, 2024Updated 2 years ago
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆42Apr 11, 2026Updated 6 months ago
- AI Agents on 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.
- aligning molecules☆10Apr 24, 2021Updated 5 years ago
- Well-trained models and generative outcomes for the paper "Benchmarking Study of Deep Generative Models for Inverse Polymer Design"☆12Aug 8, 2025Updated last year
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- A unified cross-attention model for predicting antigen binding specificity to both HLA and TCR molecules☆16May 29, 2026Updated 4 months ago
- ☆29Nov 3, 2025Updated 11 months ago
- Reproduction of CGCNN for predicting material properties☆29Oct 5, 2026Updated 2 weeks ago
- Machine learning package for data-driven modeling and simulation of particle systems, materials, and complex fluids (interfaces with LAMM…☆10Apr 7, 2026Updated 6 months ago
- MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral ang…☆32Oct 5, 2026Updated 2 weeks ago
- Large language models, physics-based modeling, experimental measurements: the trinity of data-scarce learning of polymer properties☆15Sep 4, 2025Updated last year
- AI Agents on 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.
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 3 years ago
- MatDeepLearn for DOS prediction☆27Aug 11, 2022Updated 4 years ago
- ☆14Dec 14, 2024Updated last year
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆26May 22, 2025Updated last year
- ☆10Sep 26, 2025Updated last year
- ☆69Jun 27, 2025Updated last year
- A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning i…☆11Apr 22, 2026Updated 6 months ago
- Code for the paper "Molecule Design by Latent Space Energy-based Modeling and Gradual Distribution Shifting" in UAI 2023☆15Nov 15, 2023Updated 2 years ago
- generalized machine learning potential eqnorm☆14Jun 30, 2025Updated last year
- 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.
- PEACE: Protomer Enumerator & Automatic Calculator for Energies☆13Oct 16, 2026Updated last week
- Code for Entangled Schrödinger Bridge Matching☆21Nov 11, 2025Updated 11 months ago
- Molecular Dynamic Graph Neural Network☆20Aug 5, 2021Updated 5 years ago
- Generative model for molecular distance geometry☆38Mar 24, 2023Updated 3 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 3 months ago
- ☆13Jun 29, 2025Updated last year
- ☆17Jul 23, 2026Updated 3 months ago