Alternatives and similar repositories for self_improved_retro

Users that are interested in self_improved_retro are comparing it to the libraries listed below

• AITRICS / FREED
  Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)
  ☆55Updated 3 years ago
• dhroth / c5t5
  Official Implementation of "C5T5: Controllable Generation of Organic Molecules with Transformers"
  ☆23Updated 4 years ago
• SongtaoLiu0823 / FusionRetro
  [ICML 2023] FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning
  ☆20Updated last year
• MinkaiXu / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆46Updated 4 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 4 years ago
• DeepGraphLearning / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆22Updated 4 years ago
• DeepGraphLearning / GraphAF
  ☆58Updated 4 years ago
• Hanjun-Dai / GLN
  Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network
  ☆134Updated 3 years ago
• hwwang55 / MolR
  Chemical-Reaction-Aware Molecule Representation Learning
  ☆83Updated 3 years ago
• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆64Updated 3 months ago
• yuewan2 / Retroformer
  ☆50Updated 3 years ago
• ngminhtri0394 / GEFA
  Implementation of GEFA: Early Fusion Approach in Drug-Target Affinity Prediction
  ☆22Updated 5 years ago
• GT4SD / multitask_text_and_chemistry_t5
  Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023
  ☆46Updated last year
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆110Updated 2 years ago
• DeepGraphLearning / PEER_Benchmark
  PEER Benchmark, appear at NeurIPS 2022 Dataset and Benchmark Track (https://arxiv.org/abs/2206.02096)
  ☆99Updated 2 years ago
• dbkgroup / prop_gen
  A novel hybrid method for generating molecules with desired property scores.
  ☆42Updated 4 years ago
• SeulLee05 / MOOD
  Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)
  ☆40Updated last year
• binghong-ml / retro_star
  Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search
  ☆164Updated 3 years ago
• shehzaidi / pre-training-via-denoising
  Official implementation of pre-training via denoising for TorchMD-NET
  ☆99Updated 2 years ago
• gncs / graphdg
  Generative model for molecular distance geometry
  ☆38Updated 2 years ago
• chao1224 / GeoSSL
  GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…
  ☆47Updated 2 years ago
• chao1224 / MoleculeSDE
  A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23
  ☆33Updated last year
• SXKDZ / MARCEL
  [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles
  ☆44Updated 2 years ago
• jkwang93 / MCMG
  MCMG_V1
  ☆76Updated 3 years ago
• chao1224 / SGNN-EBM
  Structured Multi-task Learning for Molecular Property Prediction, AISTATS'22 (https://proceedings.mlr.press/v151/liu22e.html)
  ☆14Updated 3 years ago
• aksub99 / MolDQN-pytorch
  A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
  ☆81Updated 2 years ago
• yvquanli / TrimNet
  Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "
  ☆59Updated 2 years ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆51Updated 3 years ago
• nyu-dl / dl4chem-mgm
  ☆69Updated 3 years ago
• DirectMolecularConfGen / DMCG
  ☆62Updated 3 years ago