zhang-xuan1314 / Molecular-graph-BERTView external linksLinks
semi-supervised learning for molecular property prediction
☆52Aug 17, 2021Updated 4 years ago
Alternatives and similar repositories for Molecular-graph-BERT
Users that are interested in Molecular-graph-BERT are comparing it to the libraries listed below
Sorting:
- K-BERT for molecular property prediction.☆31Jul 25, 2022Updated 3 years ago
- ☆59Jul 16, 2021Updated 4 years ago
- MGA☆44Jan 15, 2021Updated 5 years ago
- A feeble attempt at molecular recognition (in the literal sense)☆66Dec 13, 2024Updated last year
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆12Feb 24, 2022Updated 3 years ago
- ☆57Feb 3, 2022Updated 4 years ago
- ☆19Dec 22, 2024Updated last year
- Implementation of reaction condition prediction with Parrot☆20Nov 16, 2023Updated 2 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- ☆17Mar 23, 2021Updated 4 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Apr 17, 2021Updated 4 years ago
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆30Oct 17, 2023Updated 2 years ago
- ☆37Feb 5, 2024Updated 2 years ago
- Code for Single-step Retrosynthesis model Retroprime☆40Apr 27, 2021Updated 4 years ago
- ☆190Mar 21, 2023Updated 2 years ago
- The source code for "MG-BERT: Multi-Graph Augmented BERT for Masked Language Modeling" paper (NAACL 2021, TextGraphs-15).☆12Jun 11, 2021Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆93Jan 11, 2024Updated 2 years ago
- Given an image of a molecule create a smiles or mol represenatation.☆25May 28, 2021Updated 4 years ago
- PIGNet source code☆55Feb 13, 2022Updated 4 years ago
- A script using RDKit to reproduce the BBB score reported by Gupta.☆11Jul 20, 2021Updated 4 years ago
- ☆12Jul 3, 2021Updated 4 years ago
- AlphaFlow Reinforcement Learning☆10Apr 13, 2023Updated 2 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- DECIMER Image Transformer is a deep-learning-based tool designed for automated recognition of chemical structure images. Leveraging trans…☆333Dec 2, 2025Updated 2 months ago
- Official Repository for the Uni-Mol Series Methods☆1,054May 29, 2025Updated 8 months ago
- ☆12Jul 28, 2022Updated 3 years ago
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10May 29, 2022Updated 3 years ago
- A set of metabolomics tools for use in Galaxy☆11Sep 2, 2022Updated 3 years ago
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆383Jun 24, 2025Updated 7 months ago
- ☆76May 21, 2024Updated last year
- ☆113Apr 17, 2023Updated 2 years ago
- Official implementation of IJCAI'23 paper "MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation"☆14Aug 27, 2023Updated 2 years ago
- Neural Message Passing for NMR Chemical Shift Prediction☆11Aug 10, 2022Updated 3 years ago
- Model to predict kinase-ligand pKi values.☆12Jul 6, 2023Updated 2 years ago
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Feb 13, 2022Updated 4 years ago
- Code for "IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep L…☆11Apr 1, 2023Updated 2 years ago
- ☆13Jun 9, 2021Updated 4 years ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Dec 30, 2018Updated 7 years ago
- ☆96Jun 14, 2025Updated 8 months ago