☆292Feb 11, 2026Updated 4 months ago
Alternatives and similar repositories for Chemformer
Users that are interested in Chemformer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆70Nov 7, 2023Updated 2 years ago
- ☆426Apr 18, 2022Updated 4 years ago
- A tool for retrosynthetic planning☆860Apr 13, 2026Updated 2 months ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆87Aug 5, 2024Updated last year
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆168Jul 9, 2022Updated 3 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.
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆376Feb 13, 2026Updated 4 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆35Aug 10, 2022Updated 3 years ago
- Code for Single-step Retrosynthesis model Retroprime☆41Apr 27, 2021Updated 5 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆97Aug 25, 2021Updated 4 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated last year
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆49Mar 2, 2021Updated 5 years ago
- ☆80May 21, 2024Updated 2 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆359Dec 22, 2022Updated 3 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.
- Contains results and data from Augmented Transformer article☆39Jul 31, 2020Updated 5 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆852May 17, 2025Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆186Sep 18, 2023Updated 2 years ago
- A deep learning model for small molecule drug discovery and cheminformatics based on SMILES☆182Jun 20, 2023Updated 3 years ago
- Modern Hopfield Network (MHN) for template relevance prediction☆49Sep 4, 2023Updated 2 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆27Feb 9, 2024Updated 2 years ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆139Aug 5, 2022Updated 3 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆116Jan 27, 2026Updated 5 months ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆328Jan 4, 2024Updated 2 years ago
- 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.
- ☆16Sep 30, 2024Updated last year
- ☆51Aug 8, 2022Updated 3 years ago
- Associated Repository for "Translation between Molecules and Natural Language"☆194Sep 15, 2023Updated 2 years ago
- Code for our paper "Barking up the right tree: an approach to search over molecule synthesis DAGs"☆48Apr 30, 2024Updated 2 years ago
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆540Jun 17, 2023Updated 3 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆209Aug 12, 2021Updated 4 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆30Oct 18, 2024Updated last year
- ☆118Jan 20, 2021Updated 5 years ago
- Package for Retrosynthetic Planning☆200Jun 25, 2026Updated last week
- 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.
- Benchmarks for generative chemistry☆524Feb 11, 2024Updated 2 years ago
- Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42…☆258Jun 27, 2025Updated last year
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆439Jun 28, 2022Updated 4 years ago
- EMNLP 2022 Demo "SynKB: Semantic Search for Chemical Synthesis Procedures"☆17Oct 31, 2022Updated 3 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 3 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆221Apr 11, 2023Updated 3 years ago
- ☆67May 25, 2021Updated 5 years ago