aspuru-guzik-group / selfiesLinks
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
☆819Updated 7 months ago
Alternatives and similar repositories for selfies
Users that are interested in selfies are comparing it to the libraries listed below
Sorting:
- Benchmarks for generative chemistry☆492Updated last year
- a molecular descriptor calculator☆451Updated last year
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆541Updated 2 years ago
- Molecular Processing Made Easy.☆524Updated last year
- ☆366Updated 7 months ago
- ☆405Updated 3 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆946Updated last year
- Graph neural networks for molecular design.☆378Updated 2 years ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆657Updated last month
- A tool for retrosynthetic planning☆766Updated last month
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆677Updated last week
- A deep learning framework for molecular docking☆827Updated 3 weeks ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆348Updated 5 months ago
- Explainer for black box models that predict molecule properties☆343Updated 8 months ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆419Updated 3 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆482Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆533Updated 10 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆463Updated this week
- A Euclidean diffusion model for structure-based drug design.☆483Updated 6 months ago
- MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.☆718Updated last year
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆244Updated 2 years ago
- Repository for MolFormer☆372Updated 3 months ago
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆325Updated 4 years ago
- List of Molecular and Material design using Generative AI and Deep Learning☆901Updated last week
- SchNetPack - Deep Neural Networks for Atomistic Systems☆901Updated last week
- Official Python client for accessing ChEMBL API☆428Updated 11 months ago
- Training neural network potentials☆461Updated last week
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆349Updated 3 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆953Updated this week
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆334Updated 4 years ago