yoniLc / GeometricTransformerMolecule
Transformer for End to End Molecule Property Prediction
☆11Updated 2 years ago
Alternatives and similar repositories for GeometricTransformerMolecule:
Users that are interested in GeometricTransformerMolecule are comparing it to the libraries listed below
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆46Updated 2 years ago
- Multimodal Pretraining for Unsupervised Protein Representation Learning☆21Updated 6 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"☆62Updated 10 months ago
- ☆29Updated 2 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆60Updated 2 months ago
- MolDiff: Addressing the Atom-Bond Inconsistency Problem in 3D Molecule Diffusion Generation☆43Updated 6 months ago
- Obtain and organize all feasible fragmentation of molecular methods☆30Updated last year
- DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping☆31Updated last year
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆17Updated 3 months ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆45Updated last year
- ☆48Updated 2 years ago
- Diffusion-based molecule conformer generation☆38Updated 9 months ago
- Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implement…☆16Updated 8 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆42Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆35Updated this week
- ScaffoldGVAE: A Variational Autoencoder Based on Multi-View Graph Neural Networks for Scaffold Generation and Scaffold Hopping of Drug Mo…☆30Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆34Updated 5 months ago
- MDM☆47Updated last year
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆25Updated 2 years ago
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆32Updated 10 months ago
- Molecule Optimization via Fragment-based Generative Models☆41Updated last year
- ☆25Updated last year
- DTITR: End-to-End Drug-Target Binding Affinity Prediction with Transformers☆12Updated last year
- ☆17Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆24Updated 2 months ago
- Towards Explainable Target-Aware Molecule Generation with Knowledge Guidance☆30Updated last year
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆29Updated last year
- Molecule Graph Generation using Graph Convolutional Networks-based Variational Graph AutoEncoders (VGAE) in PyTorch☆22Updated 3 months ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆24Updated last year
- ☆35Updated 8 months ago