Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implementation of OpenAI's GPT-2 transformer decoder model
☆18Jun 1, 2024Updated 2 years ago
Alternatives and similar repositories for MolReactGen
Users that are interested in MolReactGen are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Molecular generation using diffusion models and autoregressive transformer models☆21Jan 7, 2026Updated 5 months ago
- Deep Generative Models: Diffusion Models for Molecule Generation☆10Jun 17, 2024Updated last year
- An integrated framework for chemical reaction feasibility prediction. This is a structured solution for one of the Chemistry Challenges o…☆12May 31, 2022Updated 4 years ago
- Demo of diffusion models #DDPM applied to molecular dynamics of small peptide☆14Jan 26, 2024Updated 2 years ago
- ☆32Jan 16, 2020Updated 6 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.
- ☆80May 21, 2024Updated 2 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 5 years ago
- Code for "Inverse Design of Copolymers Including Stoichiometry and Chain Architecture"☆13Nov 19, 2025Updated 6 months ago
- ☆13Jul 25, 2025Updated 10 months ago
- Data for our paper "Chemical Reaction Practicality Judgment via Deep Symbol Artificial Intelligence"☆24Aug 4, 2023Updated 2 years ago
- Code and Data for the paper: Graph Sampling-based Meta-Learning for Molecular Property Prediction [IJCAI2023]☆20Jun 29, 2023Updated 2 years ago
- MGA☆44Jan 15, 2021Updated 5 years ago
- Retrosynthesis Prediction with an Iterative String Editing Model☆30Dec 27, 2024Updated last year
- Code for DBellQuant☆35Jan 30, 2026Updated 4 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Python Toolbox For Rosetta Silent Files Processing☆10Aug 2, 2021Updated 4 years ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆26Sep 15, 2022Updated 3 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated last year
- ☆30May 14, 2025Updated last year
- ☆13Apr 15, 2024Updated 2 years ago
- ☆15Jan 27, 2025Updated last year
- RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative …☆84Nov 22, 2023Updated 2 years ago
- ☆67May 25, 2021Updated 5 years ago
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆25Nov 7, 2024Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Python package for the ASKCOS platform for prediction of chemical reactivity☆24Feb 24, 2022Updated 4 years ago
- An Efficient Dataset Condensation Plugin and Its Application to Continual Learning. NeurIPS, 2023.☆12Nov 29, 2023Updated 2 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 years ago
- K-BERT for molecular property prediction.☆31Jul 25, 2022Updated 3 years ago
- SE(3) Equivariant Flow Matching for Property-Guided Conditional Molecular Generation.☆60Jun 2, 2026Updated last week
- GraphRXN☆31May 22, 2023Updated 3 years ago
- Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)☆24Oct 16, 2023Updated 2 years ago
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆37Jun 28, 2025Updated 11 months ago
- Source code for the BUDE Alanine Scan web application.☆13May 27, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆47Oct 17, 2023Updated 2 years ago
- Code for Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs using Large Language Models☆12Feb 19, 2025Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated last year
- Integrative protein sequence design with evolutionary multiobjective optimization.☆13Jul 16, 2024Updated last year
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆46Jun 14, 2023Updated 2 years ago
- ParetoDrug☆11Sep 3, 2024Updated last year
- Code for "FG-BERT: A Self-Supervised Molecular Representation Learning Method Based on Functional Groups"☆30Jan 16, 2024Updated 2 years ago