Code for Molformer (AAAI 2023)
☆96Jun 14, 2025Updated last year
Alternatives and similar repositories for Molformer
Users that are interested in Molformer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Awa…☆362Oct 3, 2023Updated 3 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆220Sep 20, 2022Updated 4 years ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆171Oct 8, 2023Updated 3 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆49Jan 24, 2022Updated 4 years ago
- [ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)☆219Mar 31, 2023Updated 3 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Sep 14, 2024Updated 2 years ago
- ☆12Jun 14, 2025Updated last year
- ATOM3D: tasks on molecules in three dimensions☆319Mar 2, 2023Updated 3 years ago
- ☆171Feb 28, 2022Updated 4 years ago
- Active learning☆28Dec 17, 2020Updated 5 years ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆222Apr 26, 2023Updated 3 years ago
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆34Dec 8, 2023Updated 2 years ago
- A Spatial-temporal Gated Attention Module for Molecular Property Prediction Based on Molecular Geometry☆32Apr 17, 2021Updated 5 years ago
- Official Repository for the Uni-Mol Series Methods☆1,176May 29, 2025Updated last year
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆327Nov 4, 2023Updated 3 years ago
- A deep learning framework for deubiquitnase-substrate interaction identification☆13Jul 31, 2025Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆553Feb 19, 2025Updated last year
- ☆28Jul 3, 2024Updated 2 years ago
- A geometric deep learning framework (Geometric Transformers) for predicting protein interface contacts. (ICLR 2022)☆68Jun 20, 2022Updated 4 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆49Jul 27, 2023Updated 3 years ago
- ☆10Jun 14, 2025Updated last year
- Codebase for Cormorant Neural Networks☆61May 11, 2022Updated 4 years ago
- Repository for MolFormer☆420Sep 17, 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.
- Implementation of Denoising Diffusion for protein design, but using the new Equiformer (successor to SE3 Transformers) with some addition…☆57Dec 27, 2022Updated 3 years ago
- GEOM: Energy-annotated molecular conformations☆263Apr 24, 2022Updated 4 years ago
- Deep learning for molecules quantum chemistry properties prediction☆39Apr 14, 2021Updated 5 years ago
- ☆41Jun 14, 2025Updated last year
- ☆237May 23, 2024Updated 2 years ago
- GearNet and Geometric Pretraining Methods for Protein Structure Representation Learning, ICLR'2023 (https://arxiv.org/abs/2203.06125)☆330Jun 13, 2025Updated last year
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆57Oct 20, 2021Updated 5 years ago
- Deep Binding Structure RMSD Prediction☆23Mar 19, 2021Updated 5 years ago
- ☆80Feb 26, 2024Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks☆76Aug 26, 2023Updated 3 years ago
- Geometric super-resolution for molecular geometries☆43Jun 15, 2022Updated 4 years ago
- Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).☆421May 17, 2023Updated 3 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆33Apr 26, 2023Updated 3 years ago
- Official Code Repository for the paper "Mol-LLaMA: Towards General Understanding of Molecules in Large Molecular Language Model"☆35Sep 30, 2025Updated last year
- ☆551Feb 23, 2022Updated 4 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆47Aug 3, 2021Updated 5 years ago