jshmjs45 / data_for_chem

Related projects: ⓘ

• Hanjun-Dai / GLN
  Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network
  ☆115Updated last year
• HelloJocelynLu / t5chem
  Transformer-based model for chemical reactions
  ☆60Updated last month
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆33Updated 4 years ago
• rxn4chemistry / paragraph2actions
  Extraction of action sequences from experimental procedures
  ☆36Updated 11 months ago
• uta-smile / RetroXpert
  ☆61Updated 3 years ago
• connorcoley / retrosim
  ☆83Updated 6 years ago
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 3 years ago
• longlongman / DESERT
  Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)
  ☆30Updated last year
• MinkaiXu / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆44Updated 3 years ago
• aspuru-guzik-group / group-selfies
  ☆50Updated last year
• cieplinski-tobiasz / smina-docking-benchmark
  ☆66Updated 2 years ago
• stan-his / DeepFMPO
  Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"
  ☆67Updated 3 years ago
• otori-bird / retrosynthesis
  ☆58Updated 4 months ago
• kaist-amsg / LocalTransform
  Predicting Organic Reactivity with LocalTransform
  ☆34Updated 2 months ago
• wenhao-gao / SynNet
  ☆81Updated last year
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆28Updated last year
• ETHmodlab / BIMODAL
  Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).
  ☆53Updated 4 years ago
• Rose-STL-Lab / LIMO
  generative model for drug discovery
  ☆59Updated 10 months ago
• pandegroup / reaction_prediction_seq2seq
  ☆64Updated 4 years ago
• uta-smile / SMILES-BERT
  ☆40Updated 3 years ago
• GT4SD / multitask_text_and_chemistry_t5
  Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023
  ☆32Updated last week
• yuewan2 / Retroformer
  ☆43Updated 2 years ago
• coleygroup / Graph2SMILES
  ☆51Updated 10 months ago
• rxn4chemistry / smiles2actions
  Action sequence prediction for arbitrary chemical equations
  ☆25Updated 3 years ago
• gncs / graphdg
  Generative model for molecular distance geometry
  ☆39Updated last year
• jaechanglim / GNN_DTI
  ☆65Updated 4 years ago
• DirectMolecularConfGen / DMCG
  ☆46Updated last year
• MolecularAI / MolBART
  Pretrained SMILES transformation model for finetuning for diverse molecular tasks.
  ☆44Updated 2 years ago
• maxime-langevin / scaffold-constrained-generation
  ☆37Updated 3 years ago
• ninglab / Modof
  The implementation of Modof for Molecule Optimization
  ☆27Updated last year