nayoung10 / MOFFlow
Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks
☆7Updated 2 weeks ago
Alternatives and similar repositories for MOFFlow:
Users that are interested in MOFFlow are comparing it to the libraries listed below
- ☆12Updated 2 months ago
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆42Updated last year
- ☆56Updated 4 months ago
- ☆34Updated 2 months ago
- ☆14Updated last year
- A GFlowNet with a chemical synthesis action space.☆49Updated 2 months ago
- This is the official implementation for Equivariant Enengy-guided SDE for Inverse Molecule Design (ICLR 2023)☆46Updated last year
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆36Updated 10 months ago
- Learning energy decompositions for partial inference in GFlowNets☆16Updated 10 months ago
- Source code for Equivariant Flow Matching for Molecular Conformer Generation☆28Updated last week
- [NeurIPS 2022] The implementation for the paper "Equivariant Graph Hierarchy-Based Neural Networks".☆30Updated last year
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆37Updated 11 months ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆31Updated last year
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆15Updated last year
- Source code of "Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes Learning"☆24Updated 4 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆45Updated last year
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆31Updated 3 weeks ago
- Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the b…☆24Updated 7 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆56Updated 6 months ago
- Triplet Graph Transformer☆42Updated 10 months ago
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆58Updated 5 months ago
- RetroBridge: Markov Bridge Model for Retrosynthesis Planning☆29Updated last year
- ☆13Updated 2 months ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆46Updated last year
- [CIKM2024] The official implementation of "MMPolymer: A Multimodal Multitask Pretraining Framework for Polymer Property Prediction"☆19Updated 5 months ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆118Updated 10 months ago
- ☆16Updated 10 months ago
- (NeurIPS 2023) QuinNet: Efficiently Incorporating Quintuple Interactions into Geometric Deep Learning Force Fields☆10Updated 8 months ago
- ☆12Updated this week
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆50Updated 9 months ago