Colin-Jay / NMRNetLinks
☆37Updated 4 months ago
Alternatives and similar repositories for NMRNet
Users that are interested in NMRNet are comparing it to the libraries listed below
Sorting:
- AI for crystal materials☆58Updated this week
- ☆18Updated 10 months ago
- ☆12Updated last year
- Diffusion model for transition state prediction☆35Updated last year
- ☆16Updated last month
- MACE-OFF23 models☆37Updated 4 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆41Updated this week
- ☆33Updated this week
- ☆28Updated last week
- Prediction molecular structure from NMR spectra☆31Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Polymer property prediction with GNNs and deep set learning.☆17Updated 2 years ago
- ☆13Updated last year
- ☆27Updated last year
- Obtain and organize all feasible fragmentation of molecular methods☆31Updated last year
- rule-based virtual polymer library generator☆38Updated last week
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆20Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆13Updated 5 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆23Updated 8 months ago
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆57Updated 8 months ago
- ☆12Updated 8 months ago
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆19Updated 3 months ago
- A lightweight script to make vector images of molecules☆12Updated this week
- ☆16Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 6 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- ☆58Updated last month
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated this week