☆17Feb 5, 2024Updated 2 years ago
Alternatives and similar repositories for ChiENN
Users that are interested in ChiENN are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆23Dec 4, 2024Updated last year
- ☆20Jun 21, 2022Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆30Oct 18, 2024Updated last year
- Data for our paper "Chemical Reaction Practicality Judgment via Deep Symbol Artificial Intelligence"☆24Aug 4, 2023Updated 2 years ago
- ☆36Oct 21, 2024Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆13Oct 6, 2024Updated last year
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- ☆18Jun 14, 2025Updated 10 months ago
- Modern Hopfield Network (MHN) for template relevance prediction☆49Sep 4, 2023Updated 2 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- An Image-enhanced Molecular Graph Representation Learning Framework (IJCAI 2024)☆18Dec 24, 2024Updated last year
- ☆16Jan 2, 2024Updated 2 years ago
- Atom-in-SMILES tokenizer for SMILES strings.☆43Jul 29, 2024Updated last year
- ☆14Apr 2, 2025Updated last year
- 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.
- ☆20Apr 12, 2024Updated 2 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Dec 30, 2022Updated 3 years ago
- Source code and data files for manuscript titled "Pharmaceutical patent landscaping: A novel approach to understand patents from the drug…☆14Nov 27, 2023Updated 2 years ago
- Official repository of the data-driven deconvolution approach Sweetwater.☆15Sep 9, 2025Updated 7 months ago
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- FraGAT: a fragment-oriented multi-scale graph attention model for molecular property prediction☆28Apr 25, 2021Updated 4 years ago
- ☆20Aug 5, 2025Updated 8 months ago
- ☆15Apr 30, 2025Updated 11 months ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆33Apr 6, 2026Updated last week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆10Nov 17, 2020Updated 5 years ago
- Collection of papers for Molecular Representation using AI☆37Feb 21, 2026Updated last month
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Mar 18, 2026Updated 3 weeks ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Jun 21, 2022Updated 3 years ago
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆34Mar 26, 2024Updated 2 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- QGFN: Controllable Greediness with Action Values - Code☆11May 17, 2024Updated last year
- Rapid structure-based virtual screening for RNA targets.☆27Mar 6, 2026Updated last month
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 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.
- Tool for mining structure-property relationships from chemical datasets☆16Jan 17, 2026Updated 2 months ago
- GNEprop is a graph neural network-based model to predict antibacterial activity from molecular structures in virtual screening settings.☆43Apr 8, 2026Updated last week
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆56Oct 20, 2021Updated 4 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.☆52Mar 30, 2026Updated 2 weeks ago
- Transformer for End to End Molecule Property Prediction☆11Jun 1, 2022Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago