masashitsubaki / QuantumDeepField_moleculeLinks
Quantum deep field for molecule
☆226Updated 4 years ago
Alternatives and similar repositories for QuantumDeepField_molecule
Users that are interested in QuantumDeepField_molecule are comparing it to the libraries listed below
Sorting:
- The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…☆330Updated 5 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆247Updated 3 years ago
- Graph neural networks for molecular design.☆378Updated 2 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆104Updated 5 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆348Updated 3 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆272Updated last year
- Collection of data sets of molecules for a validation of properties inference☆114Updated 7 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆202Updated 5 years ago
- Moleculenet.ai Datasets And Splits☆105Updated 4 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆243Updated 2 years ago
- ☆401Updated 3 years ago
- G-SchNet - a generative model for 3d molecular structures☆145Updated 2 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆197Updated 4 years ago
- GEOM: Energy-annotated molecular conformations☆236Updated 3 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆314Updated 2 years ago
- ☆165Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆347Updated 5 months ago
- ☆171Updated 3 years ago
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆214Updated 2 years ago
- ☆279Updated 9 months ago
- Converts an xyz file to an RDKit mol object☆289Updated 11 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆152Updated 2 years ago
- ATOM3D: tasks on molecules in three dimensions☆317Updated 2 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆215Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆132Updated last year
- Training neural network potentials☆460Updated this week
- ☆366Updated 7 months ago
- ☆146Updated 4 years ago
- Baselines models for GuacaMol benchmarks☆144Updated last year
- SchNet - a deep learning architecture for quantum chemistry☆279Updated 7 years ago