Molecular generation using diffusion models and autoregressive transformer models
☆21Jan 7, 2026Updated 6 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…☆18Jun 1, 2024Updated 2 years ago
- Large language models, physics-based modeling, experimental measurements: the trinity of data-scarce learning of polymer properties☆14Sep 4, 2025Updated 10 months ago
- Code for "Inverse Design of Copolymers Including Stoichiometry and Chain Architecture"☆13Nov 19, 2025Updated 8 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- 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 6 years ago
- Lightweight toolkit for de novo molecular generation: SMILES & SELFIES tokenizers, CharRNN / MolGPT / VAE models, training, sampling, and…☆15Jul 11, 2026Updated last week
- ☆12Feb 28, 2024Updated 2 years ago
- Flexible, efficient, and context-aware generation from large unstructured knowledge sources.☆17May 7, 2024Updated 2 years ago
- ☆21Feb 16, 2024Updated 2 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 2 weeks ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆71Nov 6, 2025Updated 8 months ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆33May 17, 2024Updated 2 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.
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆25Nov 7, 2024Updated last year
- ☆19Feb 3, 2023Updated 3 years ago
- Collection of tools for running MD, QM, and QM/MM calculations☆21Sep 27, 2025Updated 9 months ago
- The repository for the generative pretrained model on polymer generation☆20Mar 20, 2026Updated 4 months ago
- Dashboard for LLM Drug Discovery Challenge.☆14Sep 6, 2023Updated 2 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 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☆20Jun 9, 2024Updated 2 years ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated 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.
- Code for AAAI24 paper Text-Guided Molecule Generation with Diffusion Language Model☆33Jun 24, 2025Updated last year
- The Block Copolymer Phase Behavior Database (BCDB)☆21Mar 1, 2024Updated 2 years ago
- ☆25Sep 3, 2024Updated last year
- PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"☆34Mar 4, 2021Updated 5 years ago
- Implementation of papers in 101 lines of code.☆18Nov 12, 2023Updated 2 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
- The papers and code related to deep generative models for material discovery.☆31Updated this week
- ☆13May 13, 2022Updated 4 years ago
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- A pretrained single cell gene expression language model☆13Jun 6, 2023Updated 3 years ago
- ☆17Mar 24, 2026Updated 3 months ago
- 一个全流程AI科研辅助平台,通过API驱动的智能绘图、深度文献分析和自动化流程图生成,将前沿大型语言模型(LLM)无缝集成到科研工作流中。☆15Jul 15, 2025Updated last year
- The largest KG for material science☆33Nov 14, 2024Updated last year
- ☆19May 15, 2023Updated 3 years ago
- Benchmarking deep learning models generating molecules in 3D☆19Apr 12, 2025Updated last year
- AI-Guided Inverse Design and Discovery of Recyclable Vitrimeric Polymers: https://doi.org/10.1002/advs.202411385☆13Oct 18, 2025Updated 9 months ago