Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
☆130Jun 5, 2024Updated 2 years ago
Alternatives and similar repositories for Geom3D
Users that are interested in Geom3D are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code for Pre-training Protein Encoder via Siamese Sequence-Structure Diffusion Trajectory Prediction (https://arxiv.org/abs/2301.12068)☆41Jul 9, 2023Updated 3 years ago
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆46Jun 14, 2023Updated 3 years ago
- ATOM3D: tasks on molecules in three dimensions☆319Mar 2, 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
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆49Jul 27, 2023Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Neural Network Force Field based on PyTorch☆293Jul 13, 2026Updated 2 weeks ago
- ☆11Jun 4, 2021Updated 5 years ago
- Code for “FlowMM Generating Materials with Riemannian Flow Matching” and "FlowLLM: Flow Matching for Material Generation with Large Langu…☆187Oct 29, 2024Updated last year
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆25May 9, 2024Updated 2 years ago
- GEOM: Energy-annotated molecular conformations☆253Apr 24, 2022Updated 4 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
- Source code for "A universal framework for accurate and efficient geometric deep learning of molecular systems" (Nature Scientific Report…☆73Nov 12, 2025Updated 8 months ago
- [IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models☆541Jun 17, 2023Updated 3 years ago
- Multi-modal Molecule Structure-text Model for Text-based Editing and Retrieval, Nat Mach Intell 2023 (https://www.nature.com/articles/s42…☆261Jun 27, 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.
- [ICLR 2024] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations☆348Apr 10, 2026Updated 3 months ago
- ChemPile project☆19Jul 31, 2025Updated 11 months ago
- A Text-guided Protein Design Framework, Nat Mach Intell 2025 (https://www.nature.com/articles/s42256-025-01011-z)☆107Jan 11, 2025Updated last year
- List of Geometric GNNs for 3D atomic systems☆122Feb 29, 2024Updated 2 years ago
- Benchmarking framework for protein representation learning. Includes a large number of pre-training and downstream task datasets, models …☆275Apr 27, 2025Updated last year
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆35Mar 29, 2024Updated 2 years ago
- [ICLR 2023 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs☆287Feb 11, 2025Updated last year
- [AAAI'24] DiSCO: Diffusion Schrödinger Bridge for Molecular Conformer Optimization☆18Jul 25, 2024Updated 2 years ago
- Diffusion Probabilistic CDVAE☆26Dec 7, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆13Nov 1, 2023Updated 2 years ago
- LLM for Drug Editing, ICLR 2024☆161May 28, 2024Updated 2 years ago
- EigenFold: Generative Protein Structure Prediction with Diffusion Models☆179Apr 6, 2023Updated 3 years ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 5 months ago
- [NeurIPS 2023] The implementation for the paper "Crystal Structure Prediction by Joint Equivariant Diffusion"☆175Apr 14, 2025Updated last year
- Protein structure datasets for machine learning.☆115Apr 22, 2025Updated last year
- Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)☆88Apr 21, 2026Updated 3 months ago
- Artificial Intelligence Research for Science (AIRS)☆786Jun 29, 2026Updated 3 weeks ago
- Awesome Protein Representation Learning☆688Nov 16, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion☆59May 6, 2024Updated 2 years ago
- Large language models to generate stable crystals.☆122Jun 18, 2024Updated 2 years ago
- coming soon☆28May 9, 2023Updated 3 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 10 months ago
- The code for GIMLET: A Unified Graph-Text Model for Instruction-Based Molecule Zero-Shot Learning☆66Feb 22, 2024Updated 2 years ago
- NeurIPS 2023 Spotlight paper: Full atom protein pocket design via iterative refinement☆49Oct 28, 2023Updated 2 years ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆115May 6, 2026Updated 2 months ago