chao1224 / GeoSSL
GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1dvR)
☆45Updated last year
Alternatives and similar repositories for GeoSSL
Users that are interested in GeoSSL are comparing it to the libraries listed below
Sorting:
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆46Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆53Updated 9 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆34Updated 8 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆66Updated last year
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆41Updated 8 months ago
- Official implementation of pre-training via denoising for TorchMD-NET☆91Updated 2 years ago
- ☆54Updated 2 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆31Updated last year
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆40Updated last year
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆30Updated 7 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- [CIKM2024] The official implementation of "MMPolymer: A Multimodal Multitask Pretraining Framework for Polymer Property Prediction"☆19Updated last week
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 3 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆36Updated last month
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆83Updated last year
- generative model for drug discovery☆59Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆41Updated last month
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆28Updated last year
- ☆40Updated last year
- ☆64Updated 2 years ago
- Multi-Scale Representation Learning on Proteins (NeurIPS 2021)☆46Updated last year
- [ICLR 2024] MARCEL: Machine Learning over Molecular Conformer Ensembles☆42Updated last year
- ☆65Updated 3 years ago
- ☆16Updated 10 months ago
- Papers about Structure-based Drug Design (SBDD)☆111Updated 5 months ago
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆36Updated 11 months ago
- Geometry Deep Learning for Drug Discovery and Life Science☆68Updated last year