[ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"
☆128Jun 9, 2023Updated 2 years ago
Alternatives and similar repositories for Mole-BERT
Users that are interested in Mole-BERT are comparing it to the libraries listed below
Sorting:
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆210Sep 20, 2022Updated 3 years ago
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆536Jun 17, 2023Updated 2 years ago
- [NeurIPS 2023] "Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules"☆40Mar 16, 2024Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated last year
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Jul 27, 2023Updated 2 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆33Mar 29, 2024Updated last year
- The official implementation of dual-view molecule pre-training.☆43Nov 22, 2021Updated 4 years ago
- [ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback☆187Dec 17, 2024Updated last year
- ☆11Jun 4, 2021Updated 4 years ago
- Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".☆137Mar 18, 2024Updated last year
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆315Nov 4, 2023Updated 2 years ago
- Official Repository for the Uni-Mol Series Methods☆1,060May 29, 2025Updated 9 months ago
- An Image-enhanced Molecular Graph Representation Learning Framework (IJCAI 2024)☆17Dec 24, 2024Updated last year
- The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".☆50Dec 18, 2024Updated last year
- Code for "Unifying Molecular and Textual Representations via Multi-task Language Modelling" @ ICML 2023☆46Sep 9, 2024Updated last year
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆219Mar 31, 2023Updated 2 years ago
- Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures☆14Jun 9, 2023Updated 2 years ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆173Oct 8, 2023Updated 2 years ago
- Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42…☆251Jun 27, 2025Updated 8 months ago
- ☆29Aug 25, 2023Updated 2 years ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆105Dec 1, 2024Updated last year
- The code for GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot Learning☆66Feb 22, 2024Updated 2 years ago
- Official implementation for Learning Invariant Molecular Representation in Latent Discrete Space (NeurIPS 2023)☆23Oct 16, 2023Updated 2 years ago
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆41Apr 2, 2025Updated 11 months ago
- Repository for MolFormer☆376Sep 17, 2025Updated 5 months ago
- This is a Pytorch implementation of the paper: Self-Supervised Graph Transformer on Large-Scale Molecular Data☆384Updated this week
- Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).☆20Mar 26, 2024Updated last year
- GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)☆315Jun 13, 2025Updated 8 months ago
- Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022)…☆62Feb 16, 2023Updated 3 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Jan 14, 2023Updated 3 years ago
- Code for ICLR'24 Paper "Decoupling Weighing and Selecting for Integrating Multiple Graph Pre-training Tasks"☆10Mar 12, 2024Updated last year
- Methods of druglikeness prediction☆16Nov 7, 2022Updated 3 years ago
- ☆12Jan 31, 2024Updated 2 years ago
- ☆13Jun 25, 2022Updated 3 years ago
- MASS-SPEC ATTENDS TO DE NOVO MOLECULAR GENERATION☆20Sep 23, 2025Updated 5 months ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆405May 17, 2023Updated 2 years ago
- ☆23Sep 27, 2024Updated last year
- ☆22Mar 30, 2023Updated 2 years ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆20Nov 6, 2024Updated last year