Colin-Jay / NMRNetLinks
☆53Updated 5 months ago
Alternatives and similar repositories for NMRNet
Users that are interested in NMRNet are comparing it to the libraries listed below
Sorting:
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆52Updated 7 months ago
- ☆44Updated 2 months ago
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆30Updated 2 years ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- Obtain and organize all feasible fragmentation of molecular methods☆35Updated 2 years ago
- Prediction molecular structure from NMR spectra☆38Updated last year
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆65Updated 2 years ago
- ☆29Updated last year
- Polymer property prediction with GNNs and deep set learning.☆28Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Updated last year
- Message Passing Neural Networks for Molecule Property Prediction☆49Updated 3 years ago
- Diffusion model for transition state prediction☆46Updated 2 years ago
- This is the code of KA-GNN☆85Updated 4 months ago
- Mol-Opt: a toolbox for molecular design☆24Updated last year
- A Graph Neural Network for molecular property prediction with four levels of Interpretability.☆25Updated this week
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 8 months ago
- Machine learning predictions of bond dissociation energy☆67Updated last year
- ☆14Updated last year
- ☆64Updated 2 years ago
- ☆18Updated last year
- The official repository of Uni-pKa☆92Updated 10 months ago
- This repository contains a reaction condition selector.☆13Updated 10 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆58Updated 3 weeks ago
- Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis pl…☆32Updated last month
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆16Updated last year
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆52Updated 9 months ago
- An atom-bond transformer-based message passing neural network for molecular property prediction.☆36Updated 2 years ago
- Tools to train synthesis prediction models☆29Updated last year
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆34Updated 7 months ago
- Platforms to predict reactivity for substitution reactions.☆21Updated 4 years ago