violet-sto / MolHFLinks
Official implementation of IJCAI'23 paper "MolHF: A Hierarchical Normalizing Flow for Molecular Graph Generation"
☆14Updated last year
Alternatives and similar repositories for MolHF
Users that are interested in MolHF 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…☆45Updated last year
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆47Updated last year
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆67Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆34Updated 9 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆47Updated 2 years ago
- ☆18Updated 6 months ago
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆32Updated last year
- SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction☆8Updated 4 months ago
- ☆56Updated 2 years ago
- ☆26Updated last year
- MDM☆53Updated last year
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆32Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated this week
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- Multimodal Pretraining for Unsupervised Protein Representation Learning☆22Updated 11 months ago
- Molecule Optimization via Fragment-based Generative Models☆42Updated 2 years ago
- structure-based explanation methods☆26Updated last year
- ☆23Updated last year
- ☆25Updated 3 years ago
- ☆15Updated 3 years ago
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆29Updated last year
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆31Updated last year
- coming soon☆28Updated 2 years ago
- Molecular Hypergraph Neural Network☆38Updated 11 months ago
- ☆33Updated 2 months ago
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆12Updated last year
- Code for AAAI 2024 paper "PSC-CPI: Multi-Scale Protein Sequence-Structure Contrasting for Efficient and Generalizable Compound-Protein In…☆28Updated 4 months ago
- EC-Conf: An Ultra-fast Diffusion Model for Molecular conformation Generation with Equivariant Consistency☆13Updated last year
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆61Updated 11 months ago
- ☆31Updated last year