ShiqianTan / AI4PolymerLinks
Awesome list about AI4Polymer
☆15Updated 2 months ago
Alternatives and similar repositories for AI4Polymer
Users that are interested in AI4Polymer are comparing it to the libraries listed below
Sorting:
- ☆25Updated 6 months ago
- ☆18Updated last year
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆54Updated last week
- The repository for the generative pretrained model on polymer generation☆14Updated 2 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- Polymer property prediction with GNNs and deep set learning.☆25Updated 2 years ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆27Updated 2 weeks ago
- ☆25Updated 6 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated last year
- ☆18Updated last year
- Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fideli…☆32Updated 5 months ago
- This is the code of KA-GNN☆78Updated 2 months ago
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- Diffusion model for transition state prediction☆44Updated 2 years ago
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis pl…☆30Updated 3 weeks ago
- Force field-inspired molecular representation learning model☆21Updated 2 years ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆63Updated 2 years ago
- React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …☆33Updated 3 months ago
- Large language models, physics-based modeling, experimental measurements: the trinity of data-scarce learning of polymer properties☆13Updated 3 months ago
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆50Updated 2 years ago
- ☆21Updated 9 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆49Updated 3 years ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆45Updated 6 months ago
- rule-based virtual polymer library generator☆47Updated 2 months ago
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆51Updated 5 months ago
- The official implementation of LinkerNet: Fragment Poses and Linker Co-Design with 3D Equivariant Diffusion (NeurIPS 2023 Spotlight)☆14Updated last year
- [NeurIPS 2023] "Understanding the Limitations of Deep Models for Molecular Property Prediction: Insights and Solutions"☆11Updated last year
- [AAAI 2023] The implementation for the paper "Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs"☆33Updated last year
- ☆49Updated 3 months ago