liugangcode / Graph-DiT
The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"
☆49Updated 2 weeks ago
Alternatives and similar repositories for Graph-DiT:
Users that are interested in Graph-DiT are comparing it to the libraries listed below
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆43Updated 6 months ago
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆31Updated 8 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆45Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆88Updated last year
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆41Updated last year
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆22Updated 2 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆42Updated last year
- ☆55Updated 2 months ago
- Code for AAAI24 paper Text-Guided Molecule Generation with Diffusion Language Model☆18Updated 6 months ago
- This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)☆46Updated last year
- Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).☆16Updated 10 months ago
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆110Updated last year
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆32Updated 10 months ago
- The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".☆38Updated last month
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆34Updated 5 months ago
- Source code of "Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes Learning"☆22Updated last month
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆40Updated last year
- ☆22Updated last year
- ☆16Updated last month
- [CIKM2024] The official implementation of "MMPolymer: A Multimodal Multitask Pretraining Framework for Polymer Property Prediction"☆16Updated 3 months ago
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆37Updated 8 months ago
- ☆15Updated 7 months ago
- EDM: E(3) Equivariant Diffusion Model for Molecule Generation in 3D☆19Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆117Updated 8 months ago
- The PyTorch implementation of MoMu, described in "Natural Language-informed Modeling of Molecule Graphs".☆22Updated last year
- Triplet Graph Transformer☆40Updated 8 months ago
- Implementation for ICLR2024 Oral paper "Unified Generative Modeling of 3D Molecules with Bayesian Flow Networks"☆44Updated 8 months ago
- ☆8Updated 11 months ago
- [NeurIPS 2022] The implementation for the paper "Equivariant Graph Hierarchy-Based Neural Networks".☆27Updated last year
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆24Updated last month