GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1dvR)
☆47Jul 27, 2023Updated 2 years ago
Alternatives and similar repositories for GeoSSL
Users that are interested in GeoSSL are comparing it to the libraries listed below
Sorting:
- Official implementation of pre-training via denoising for TorchMD-NET☆99Mar 2, 2023Updated 3 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆33Mar 29, 2024Updated last year
- Implementation of "Denoise Pretraining on Non-equilibrium Molecular Conformations for Accurate and Transferable Neural Potentials" in PyT…☆14Jul 26, 2023Updated 2 years ago
- ☆171Feb 28, 2022Updated 4 years ago
- Official Code Repository for the paper "Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model"☆29Sep 30, 2025Updated 5 months ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆128Jun 9, 2023Updated 2 years ago
- Geometric Latent Diffusion Models for 3D Molecule Generation☆271Jun 9, 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
- MDM☆56Feb 9, 2024Updated 2 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated last year
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆132Jun 5, 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
- The code for GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot Learning☆66Feb 22, 2024Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆405May 17, 2023Updated 2 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Apr 17, 2021Updated 4 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆210Sep 20, 2022Updated 3 years ago
- ☆549Jul 10, 2022Updated 3 years ago
- A geometry-complete diffusion generative model (GCDM) for 3D molecule generation and optimization. (Nature CommsChem)☆230May 30, 2025Updated 9 months ago
- [NeurIPS 2023] "Rethinking Tokenizer and Decoder in Masked Graph Modeling for Molecules"☆40Mar 16, 2024Updated last year
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆111Jul 20, 2023Updated 2 years ago
- ☆63Oct 25, 2022Updated 3 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
- Scalable Deep Learning for RNA Secondary Structure Prediction☆40Sep 23, 2025Updated 5 months ago
- [EMNLP 2023] ReLM: Leveraging Language Models for Enhanced Chemical Reaction Prediction.☆22Jan 28, 2024Updated 2 years ago
- [ICML 2023] FusionRetro: Molecule Representation Fusion via In-Context Learning for Retrosynthetic Planning☆20Oct 18, 2024Updated last year
- LLM for Drug Editing, ICLR 2024☆157May 28, 2024Updated last year
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆20May 7, 2025Updated 9 months ago
- ☆166Mar 14, 2024Updated last year
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Oct 21, 2022Updated 3 years ago
- Code for Pre-training Protein Encoder via Siamese Sequence-Structure Diffusion Trajectory Prediction (https://arxiv.org/abs/2301.12068)☆42Jul 9, 2023Updated 2 years ago
- N-Gram Graph: Simple Unsupervised Representation for Graphs, NeurIPS'19 (https://arxiv.org/abs/1806.09206)☆40Apr 14, 2021Updated 4 years ago
- Source code of the paper "Protein Sequence and Structure Co-Design with Equivariant Translation"☆24Sep 18, 2023Updated 2 years ago
- This is the official implementation of the paper: Fractional Denoising for 3D Molecular Pre-training☆22Mar 30, 2024Updated last year
- VCWorld: A Biological World Model for Virtual Cell Simulation☆31Feb 7, 2026Updated 3 weeks ago
- Code for "Learning Harmonic Molecular Representations on Riemannian Manifold", ICLR, 2023☆10Mar 23, 2023Updated 2 years ago
- ☆12Nov 16, 2023Updated 2 years ago
- ☆10Dec 20, 2023Updated 2 years ago
- ☆11Jun 4, 2021Updated 4 years ago