shehzaidi / pre-training-via-denoisingLinks
Official implementation of pre-training via denoising for TorchMD-NET
☆96Updated 2 years ago
Alternatives and similar repositories for pre-training-via-denoising
Users that are interested in pre-training-via-denoising are comparing it to the libraries listed below
Sorting:
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆65Updated last year
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆48Updated 2 years ago
- Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023☆124Updated last year
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆33Updated last year
- Papers about Structure-based Drug Design (SBDD)☆120Updated 8 months ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆50Updated last year
- GEOM: Energy-annotated molecular conformations☆230Updated 3 years ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated 11 months ago
- ☆59Updated 8 months ago
- Official code repository for the paper Exploring Chemical Space with Score-based Out-of-distribution Generation (ICML 2023)☆39Updated last year
- This repo contains the codes for our paper: Molecule Generation by Principal Subgraph Mining and Assembling.☆41Updated last year
- A GFlowNet with a chemical synthesis action space.☆84Updated 6 months ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆99Updated last year
- Pose checks for 3D Structure-based Drug Design methods☆88Updated 9 months ago
- Implementation for NeurIPS 2023 paper "Equivariant Flow Matching with Hybrid Probability Transport for 3D Molecule Generation"☆37Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆69Updated last year
- generative model for drug discovery☆64Updated last month
- Implementation of Learning Gradient Fields for Molecular Conformation Generation (ICML 2021).☆169Updated 3 years ago
- Official repository for MolCRAFT series☆113Updated last month
- ☆49Updated last month
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]☆108Updated 2 years ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆169Updated last year
- Mixed continous/categorical flow-matching model for de novo molecule generation.☆121Updated last week
- Chemical-Reaction-Aware Molecule Representation Learning☆80Updated 3 years ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆51Updated 11 months ago
- ☆48Updated 3 years ago
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆38Updated 4 months ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆54Updated 3 years ago