yjwtheonly / MolAELinks
Official implementation of paper: MolAE: Auto-Encoder Based Molecular Representation Learning With 3D Cloze Test Objective (icml 2024)
☆12Updated last year
Alternatives and similar repositories for MolAE
Users that are interested in MolAE are comparing it to the libraries listed below
Sorting:
- [ICLR 2023] "Mole-BERT: Rethinking Pre-training Graph Neural Networks for Molecules"☆128Updated 2 years ago
- [ICLR 2024] Protein-Ligand Interaction Prior for Binding-aware 3D Molecule Diffusion Models☆53Updated last year
- This is the code of paper "De Novo Molecular Generation via Connection-aware Motif Mining". Zijie Geng, Shufang Xie, Yingce Xia, Lijun Wu…☆57Updated 11 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- codes for KPGT (Knowledge-guided Pre-training of Graph Transformer)☆120Updated last year
- Papers about Structure-based Drug Design (SBDD)☆133Updated 3 months ago
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- Official implementation for AAAI 2022 paper: "GeomGCL: Geometric Graph Contrastive Learning for Molecular Property Prediction".☆22Updated 3 years ago
- Code for InstructBioMol, implementing the Nature Machine Intelligence paper "Advancing Biomolecular Understanding and Design Following Hu…☆27Updated 4 months ago
- NeurIPS24: Aligning Target-Aware Molecule Diffusion Models with Exact Energy Optimization☆40Updated 8 months ago
- ☆49Updated 3 years ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆35Updated last year
- PSICHIC (pronounced Psychic) - PhySIcoCHemICal graph neural network for learning protein-ligand interaction fingerprints from sequence da…☆121Updated this week
- ☆47Updated 2 years ago
- Code for AAAI 2024 paper "PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein In…☆28Updated 10 months ago
- ☆142Updated 4 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆70Updated last year
- ☆64Updated 4 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆71Updated last year
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆119Updated 2 weeks ago
- The code for "Graph Diffusion Transformer for Multi-Conditional Molecular Generation"☆98Updated 6 months ago
- The implementation of the paper "Multi-Modal Representation Learning for Molecular Property Prediction: Sequence, Graph, Geometry".☆49Updated 11 months ago
- ☆162Updated 2 years ago
- ☆26Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆77Updated last year
- Official implementation of pre-training via denoising for TorchMD-NET☆98Updated 2 years ago
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆204Updated 3 years ago
- ☆40Updated last year
- A curated list of papers related to molecular diffusion models.☆73Updated 6 months ago
- Official repository for MolCRAFT series☆134Updated last month