junsu-kim97 / self_improved_retroLinks
PyTorch code accompanying the paper "Self-Improved Retrosynthetic Planning" (ICML 2021).
☆21Updated 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:
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆55Updated 3 years ago
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆41Updated 11 months ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆29Updated 2 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- Official Implementation of "C5T5: Controllable Generation of Organic Molecules with Transformers"☆24Updated 3 years ago
- Implementation of GEFA: Early Fusion Approach in Drug-Target Affinity Prediction☆22Updated 4 years ago
- [ICML 2023] FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning☆21Updated 10 months ago
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 3 years ago
- An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)☆51Updated 4 years ago
- generative model for drug discovery☆64Updated last month
- A new retrieval-based framework for controllable molecule generation.☆49Updated 2 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- ☆11Updated 5 years ago
- ☆13Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated 2 years ago
- ☆56Updated 4 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆28Updated 4 years ago
- MCMG_V1☆75Updated 2 years ago
- Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network☆129Updated 2 years ago
- Generative model for molecular distance geometry☆38Updated 2 years ago
- ☆48Updated 3 years ago
- The official implementation of Energy-Inspired Molecular Conformation Optimization (ICLR 2022)☆36Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆96Updated 2 years ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆48Updated 2 years ago
- Code and data for QMO https://arxiv.org/abs/2011.01921☆35Updated 3 years ago
- The implementation of Modof for Molecule Optimization☆28Updated last year
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Chemical-Reaction-Aware Molecule Representation Learning☆80Updated 3 years ago
- A comprehensive repository dedicated to the collection and exploration of studies utilizing Large Language Models for molecular design, p…☆42Updated 2 years ago