junsu-kim97 / self_improved_retroView external linksLinks
PyTorch code accompanying the paper "Self-Improved Retrosynthetic Planning" (ICML 2021).
☆22Jun 10, 2021Updated 4 years ago
Alternatives and similar repositories for self_improved_retro
Users that are interested in self_improved_retro are comparing it to the libraries listed below
Sorting:
- Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search☆165Jul 9, 2022Updated 3 years ago
- Codes for "Learning bounds for risk-sensitive learning," NeurIPS 2020 (or see arXiv 2006.08138)☆11Oct 15, 2020Updated 5 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 4 years ago
- ☆65May 25, 2021Updated 4 years ago
- ☆23Aug 24, 2023Updated 2 years ago
- ☆51Aug 8, 2022Updated 3 years ago
- Reinforcement Learning based bioretrosynthesis tool☆56Apr 2, 2025Updated 10 months ago
- Calculate the RMSD between two protein structures☆12Jun 29, 2022Updated 3 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆35Jul 12, 2023Updated 2 years ago
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 3 years ago
- Jaehyung Kim et al's ACL 2023 paper on "infoVerse: A Universal Framework for Dataset Characterization with Multidimensional Meta-informat…☆16Jun 28, 2023Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- ☆15Jan 22, 2023Updated 3 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- A bayesian retrosynthesis algorithm☆14Dec 16, 2020Updated 5 years ago
- E_G_M_C_T_S☆15Nov 30, 2022Updated 3 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆36Sep 1, 2022Updated 3 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- Mining GOLD Samples for Conditional GANs (NeurIPS 2019)☆17Oct 22, 2019Updated 6 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Mar 2, 2020Updated 5 years ago
- PyTorch code accompanying the paper "Imitating Graph-Based Planning with Goal-Conditioned Policies" (ICLR 2023).☆20Mar 4, 2023Updated 2 years ago
- substructure search in large combinatorial spaces using openchemlib☆22Jan 15, 2026Updated 3 weeks ago
- [ICML 2023] FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning☆20Oct 18, 2024Updated last year
- Meta-Learning with Self-Improving Momentum Target (NeurIPS 2022)☆23Oct 12, 2022Updated 3 years ago
- Python package for the ASKCOS platform for prediction of chemical reactivity☆22Feb 24, 2022Updated 3 years ago
- ☆86Mar 12, 2018Updated 7 years ago
- A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".☆81Mar 24, 2023Updated 2 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆32May 23, 2024Updated last year
- ☆57Mar 14, 2024Updated last year
- ☆22Sep 24, 2022Updated 3 years ago
- ☆24Dec 4, 2020Updated 5 years ago
- Learning Large-scale Neural Fields via Context Pruned Meta-Learning (NeurIPS 2023)☆27Sep 24, 2023Updated 2 years ago
- ☆29Mar 14, 2021Updated 4 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- A tool for retrosynthetic planning☆788Dec 9, 2025Updated 2 months ago
- ☆64Nov 7, 2023Updated 2 years ago
- GraphRXN☆31May 22, 2023Updated 2 years ago
- ☆31May 30, 2023Updated 2 years ago
- ☆76May 21, 2024Updated last year