chao1224 / GeoSSLLinks
GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1dvR)
☆47Updated 2 years ago
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☆50Updated 2 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆98Updated 2 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆70Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆79Updated last year
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆33Updated last year
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆43Updated last year
- ☆60Updated 3 years ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆53Updated last year
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆40Updated 8 months ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Updated 4 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- This repo contains the codes for our paper "Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning" (ICML 2024).☆39Updated 5 months ago
- Multi-Scale Representation Learning on Proteins (NeurIPS 2021)☆49Updated 2 years ago
- Papers about Structure-based Drug Design (SBDD)☆136Updated 3 months ago
- generative model for drug discovery☆64Updated 2 months ago
- ☆66Updated 6 months ago
- ☆64Updated 4 years ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆51Updated 3 years ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆51Updated 2 years ago
- ☆58Updated 5 months ago
- ☆50Updated 3 years ago
- ☆64Updated 2 years ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆56Updated 4 years ago
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)☆35Updated 3 years ago
- Implementation of GTMGC: Using Graph Transformer to Predict Molecule’s Ground-State Conformation (ICLR2024 Spotlight).☆19Updated last year
- Neural relational inference for molecular dynamics simulations☆58Updated 2 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆48Updated 3 years ago
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆42Updated 2 years ago