GLambard / Molecules_Dataset_Collection
Collection of data sets of molecules for a validation of properties inference
☆102Updated 6 years ago
Alternatives and similar repositories for Molecules_Dataset_Collection:
Users that are interested in Molecules_Dataset_Collection are comparing it to the libraries listed below
- Baselines models for GuacaMol benchmarks☆137Updated last year
- GEOM: Energy-annotated molecular conformations☆213Updated 2 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆145Updated 2 years ago
- active learning for accelerated high-throughput virtual screening☆172Updated 8 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆114Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆176Updated this week
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆227Updated last year
- ☆156Updated 11 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆244Updated 3 months ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Updated 3 years ago
- Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.☆159Updated last year
- Trained caffe models☆87Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆165Updated 2 weeks ago
- G-SchNet - a generative model for 3d molecular structures☆133Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆154Updated last year
- ☆135Updated last year
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆171Updated 3 years ago
- Official implementation of pre-training via denoising for TorchMD-NET☆88Updated last year
- ☆165Updated 2 years ago
- Code for the paper "A Deep Generative Model for Fragment-Based Molecule Generation" (AISTATS 2020)☆66Updated 2 years ago
- ☆122Updated last year
- ☆176Updated last year
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆227Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆156Updated 6 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆281Updated last year
- Moleculenet.ai Datasets And Splits☆94Updated 3 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆75Updated 6 years ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆54Updated last year
- Papers about Structure-based Drug Design (SBDD)☆93Updated 2 months ago
- List of Geometric GNNs for 3D atomic systems☆99Updated 11 months ago