The papers and code related to deep generative models for material discovery.
☆47Aug 24, 2026Updated this week
Alternatives and similar repositories for Awesome-Generative-AI-for-Material-Discovery
Users that are interested in Awesome-Generative-AI-for-Material-Discovery are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- [NeurIPS 2023] The official implementation of "Rethinking Semi-Supervised Imbalanced Node Classification from Bias-Variance Decomposition…☆13Aug 22, 2026Updated last week
- ☆13Apr 15, 2024Updated 2 years ago
- [BMVC 2025 🔥] CalibPrompt is the first framework that enhances Med-VLM calibration during prompt tuning.☆16Jul 13, 2026Updated last month
- Large language models, physics-based modeling, experimental measurements: the trinity of data-scarce learning of polymer properties☆14Sep 4, 2025Updated 11 months ago
- Reinforcement Learning-Guided Polymer Gen- eration for Multi-Objective Gas Membrane Discovery☆16Jun 5, 2026Updated 2 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Unified machine learning model for predicting polymer properties through human language instructions☆35May 6, 2025Updated last year
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 7 months ago
- rule-based virtual polymer library generator☆55Dec 23, 2025Updated 8 months ago
- ☆22Feb 16, 2024Updated 2 years ago
- Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…☆25Aug 17, 2026Updated last week
- A Python package to assist with parameterization and construction of all-atomistic polymer simulations☆18Feb 11, 2025Updated last year
- The official repo for the paper "RetroDFM-R: Reasoning-Driven Retrosynthesis Prediction with Large Language Models via Reinforcement Lear…☆23Updated this week
- The repository for the generative pretrained model on polymer generation☆22Mar 20, 2026Updated 5 months ago
- Implementation of "TransPolymer: a Transformer-based language model for polymer property predictions" in PyTorch☆96Nov 17, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Open-source Deep Learning Framework for Allosteric Pocket Prediction☆17Jul 31, 2026Updated 3 weeks ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 years ago
- A Python library for constructing polymer topologies and coordinates☆22Sep 23, 2025Updated 11 months ago
- Automated BigSMILES conversion workflow and dataset for homopolymeric macromolecules☆20Jun 9, 2024Updated 2 years ago
- QUESTDB: A Database of Highly-Accurate Excitation Energies☆28Jul 30, 2026Updated last month
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- [PNAS 2025] Code of "Manifold-Constrained Nucleus-Level Denoising Diffusion Model for Structure-Based Drug Design".☆39Jul 17, 2026Updated last month
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆119Jul 20, 2026Updated last month
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- The Block Copolymer Phase Behavior Database (BCDB)☆21Mar 1, 2024Updated 2 years ago
- ☆23May 30, 2025Updated last year
- ☆25Sep 3, 2024Updated last year
- Augmenting Polymer Datasets via Iterative Rearrangement☆13Jun 30, 2023Updated 3 years ago
- This place provide different SRAM cells netlist to be simulated with HSpice tool in sub-20nm FinFET technologies.☆12Dec 31, 2020Updated 5 years ago
- Polymer property prediction with GNNs and deep set learning.☆34May 31, 2023Updated 3 years ago
- Dataset of Organic Photovoltaics☆18Aug 12, 2026Updated 2 weeks ago
- tools to perform group contribution (GC) identification, given the SMILES of a compound☆23Updated this week
- Llamole: Multimodal Large Language Models for Inverse Molecular Design with Retrosynthetic Planning☆44Oct 10, 2024Updated last year
- 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.
- Simple notebooks to learn diffusion models on toy datasets☆17Feb 9, 2023Updated 3 years ago
- ☆13May 13, 2022Updated 4 years ago
- ☆12Nov 22, 2024Updated last year
- Learn molecular simulation with Python☆17Dec 31, 2024Updated last year
- Official implementation for 'Class-Balancing Diffusion Models'☆60May 17, 2024Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆130Jun 5, 2024Updated 2 years ago
- A knowledge graph unifying computational and experimental data for MOFs☆51Nov 14, 2025Updated 9 months ago