ejklike / tied-twoway-transformerView external linksLinks
☆10Dec 17, 2020Updated 5 years ago
Alternatives and similar repositories for tied-twoway-transformer
Users that are interested in tied-twoway-transformer are comparing it to the libraries listed below
Sorting:
- Contains results and data from Augmented Transformer article☆39Jul 31, 2020Updated 5 years ago
- ☆64Nov 7, 2023Updated 2 years ago
- Official code of Graph Truncated Attention for Retrosynthesis in AAAI2021☆14Apr 10, 2023Updated 2 years ago
- Code for Single-step Retrosynthesis model Retroprime☆40Apr 27, 2021Updated 4 years ago
- Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"☆59Mar 7, 2023Updated 2 years ago
- A program for the conformational search in flexible acyclic molecules☆10Jul 12, 2022Updated 3 years ago
- ☆65May 25, 2021Updated 4 years ago
- Energy-based modeling of chemical reactions☆34Dec 15, 2022Updated 3 years ago
- ☆12Jun 3, 2019Updated 6 years ago
- ☆51Aug 8, 2022Updated 3 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Mar 14, 2021Updated 4 years ago
- Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)☆58Jun 29, 2023Updated 2 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- ☆17Mar 11, 2023Updated 2 years ago
- Hierarchical template correction for chemical reactions☆20Aug 9, 2024Updated last year
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆36Sep 1, 2022Updated 3 years ago
- ☆16Jan 1, 2020Updated 6 years ago
- Explainable Substructure Partition Fingerprint for Protein, Drug, and More (NeurIPS 19 LMRL Workshop)☆18Oct 30, 2019Updated 6 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 5 years ago
- Deep learning for compound price prediction☆19Aug 22, 2024Updated last year
- This project introduces a novel single-step retrosynthesis approach based on chemical compound substructures and fingerprint descriptors.☆19Mar 31, 2021Updated 4 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Implementation of MolSearch paper☆23Sep 9, 2023Updated 2 years ago
- ☆21Jan 25, 2023Updated 3 years ago
- Modern Hopfield Network (MHN) for template relevance prediction☆48Sep 4, 2023Updated 2 years ago
- ☆45May 12, 2020Updated 5 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Oct 25, 2024Updated last year
- pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction☆31Sep 16, 2021Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆108Jan 27, 2026Updated 2 weeks ago
- Next-generation sequencing analysis pipelines & scrips☆10Nov 25, 2020Updated 5 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆25May 16, 2020Updated 5 years ago
- Sniffing out new drugs☆23Feb 1, 2023Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Oct 18, 2024Updated last year
- ☆28Dec 13, 2023Updated 2 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Jan 5, 2023Updated 3 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated last year
- coding-guide是一个集面试刷题(主要开发这个⭐)、在线考试为一体的网站,采用当今十分流行的前后端分离架构开发的项目,拥有一整套完整的前台(移动端)和后台管理系统(PC端),项目的后端采用的是SpringBoot、前端采用的是Vue2。☆13Dec 4, 2023Updated 2 years ago