Molecular generation using diffusion models and autoregressive transformer models
☆23Jan 7, 2026Updated 9 months ago
Alternatives and similar repositories for MoleculeDiffusionTransformer
Users that are interested in MoleculeDiffusionTransformer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated 2 years ago
- ☆13Apr 15, 2024Updated 2 years ago
- Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…☆20Jun 1, 2024Updated 2 years ago
- Large language models, physics-based modeling, experimental measurements: the trinity of data-scarce learning of polymer properties☆15Sep 4, 2025Updated last year
- Code for "Inverse Design of Copolymers Including Stoichiometry and Chain Architecture"☆13Nov 19, 2025Updated 10 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.
- EDM: E(3) Equivariant Diffusion Model for Molecule Generation in 3D☆28Jan 31, 2023Updated 3 years ago
- This is for Meridian (Traditional Chinese Medicine conception) prediction by machining learning method.☆12Sep 30, 2019Updated 7 years ago
- Lightweight toolkit for de novo molecular generation: SMILES & SELFIES tokenizers, CharRNN / MolGPT / VAE models, training, sampling, and…☆16Jul 11, 2026Updated 2 months ago
- ☆12Feb 28, 2024Updated 2 years ago
- Flexible, efficient, and context-aware generation from large unstructured knowledge sources.☆17May 7, 2024Updated 2 years ago
- A Transfer Learning Study of Gas Adsorption in Metal-Organic Frameworks☆15Jul 15, 2020Updated 6 years ago
- ☆22Feb 16, 2024Updated 2 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 3 months ago
- ☆10Feb 21, 2022Updated 4 years ago
- 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.
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆73Nov 6, 2025Updated 11 months ago
- ☆33May 14, 2025Updated last year
- Ready-To-Use Pymol Plugin for Docking and Minimization☆11Nov 15, 2025Updated 10 months ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆33May 17, 2024Updated 2 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆25Nov 7, 2024Updated last year
- ☆53Jun 21, 2024Updated 2 years ago
- Collection of tools for running MD, QM, and QM/MM calculations☆21Sep 27, 2025Updated last year
- The repository for the generative pretrained model on polymer generation☆23Mar 20, 2026Updated 6 months ago
- BiomeNED main code☆12Jul 25, 2019Updated 7 years 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.
- Dashboard for LLM Drug Discovery Challenge.☆14Sep 6, 2023Updated 3 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 6 years ago
- 中医药术语识别，使用CNN-BILSTM-CRF模型对9000条训练数据和1000条测试数据进行处理，最终测试数据正确率为90+%。为方便使用，使用Tkinter对 模型进行封装使用☆12Feb 21, 2020Updated 6 years ago
- Automated BigSMILES conversion workflow and dataset for homopolymeric macromolecules☆21Jun 9, 2024Updated 2 years ago
- ☆17Jan 24, 2024Updated 2 years ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆13Feb 19, 2025Updated last year
- Source code for generating materials with 20 space groups using PGCGM☆33Dec 15, 2022Updated 3 years ago
- Code for AAAI24 paper Text-Guided Molecule Generation with Diffusion Language Model☆34Jun 24, 2025Updated last year
- Multi-modal, multi-agent AI system capable of independently conducting research by formulating hypotheses, performing experiments, and ad…☆24Jun 25, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- The Block Copolymer Phase Behavior Database (BCDB)☆21Mar 1, 2024Updated 2 years ago
- ☆25Sep 3, 2024Updated 2 years ago
- Code for "FG-BERT: A Self-Supervised Molecular Representation Learning Method Based on Functional Groups"☆30Jan 16, 2024Updated 2 years ago
- Implementation of papers in 101 lines of code.☆18Nov 12, 2023Updated 2 years ago
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆34Mar 4, 2021Updated 5 years ago
- Augmenting Polymer Datasets via Iterative Rearrangement☆13Jun 30, 2023Updated 3 years ago
- Simple notebooks to learn diffusion models on toy datasets☆17Feb 9, 2023Updated 3 years ago