[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
☆219Mar 31, 2023Updated 3 years ago
Alternatives and similar repositories for Transformer-M
Users that are interested in Transformer-M are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Official Repository for the Uni-Mol Series Methods☆1,133May 29, 2025Updated last year
- The OGB-LSC is the Large Scale Competition by Open Graph Benchmark to help accelerate research into machine learning on graph structured …☆78Jul 25, 2024Updated last year
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆218Sep 20, 2022Updated 3 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆99Mar 2, 2023Updated 3 years ago
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆541Jun 17, 2023Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆170Feb 28, 2022Updated 4 years ago
- ☆17Jun 24, 2024Updated 2 years ago
- Unified 2D and 3D Pre-Training of Molecular Representations☆30Jun 30, 2022Updated 4 years ago
- Open source code for TankBind. Galixir Tenchnologies☆185Nov 1, 2023Updated 2 years ago
- ☆14Mar 2, 2023Updated 3 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- [ICLR 2023 notable top-5%] Rethinking the Expressive Power of GNNs via Graph Biconnectivity (official implementation)☆104Jul 25, 2023Updated 2 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆344Jan 10, 2024Updated 2 years ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆135Jun 9, 2023Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆285Feb 11, 2025Updated last year
- Solution of KDD cup 2021☆11Jun 16, 2021Updated 5 years ago
- Code for Molformer (AAAI 2023)☆96Jun 14, 2025Updated last year
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆204Feb 12, 2023Updated 3 years ago
- ATOM3D: tasks on molecules in three dimensions☆319Mar 2, 2023Updated 3 years ago
- Graphormer is a general-purpose deep learning backbone for molecular modeling.☆2,463Jun 12, 2026Updated last month
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Jul 26, 2023Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆112Jul 20, 2023Updated 3 years ago
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design☆390Apr 17, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)☆286Feb 10, 2024Updated 2 years ago
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆46Jun 14, 2023Updated 3 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆212Feb 15, 2025Updated last year
- Code and data for the Nature Machine Intelligence paper "Knowledge graph-enhanced molecular contrastive learning with functional prompt".☆140Mar 18, 2024Updated 2 years ago
- GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)☆327Jun 13, 2025Updated last year
- GEOM: Energy-annotated molecular conformations☆253Apr 24, 2022Updated 4 years ago
- Recipe for a General, Powerful, Scalable Graph Transformer☆872Jul 4, 2024Updated 2 years ago
- [NeurIPS 2024] Implementation of "Enhancing Graph Transformers with Hierarchical Distance Structural Encoding"☆17May 19, 2025Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆547Feb 19, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆144Jul 16, 2025Updated last year
- ☆118Apr 17, 2023Updated 3 years ago
- The official implementation of dual-view molecule pre-training.☆43Nov 22, 2021Updated 4 years ago
- LLM for Drug Editing, ICLR 2024☆162May 28, 2024Updated 2 years ago
- Edge-Augmented Graph Transformer☆81Feb 16, 2024Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆130Jun 5, 2024Updated 2 years ago
- ☆25Jan 30, 2025Updated last year