ningliu-iga / TrinityLLMLinks
Large language models, physics-based modeling, experimental measurements: the trinity of data-scarce learning of polymer properties
☆11Updated 5 months ago
Alternatives and similar repositories for TrinityLLM
Users that are interested in TrinityLLM are comparing it to the libraries listed below
Sorting:
- Message Passing Neural Networks for Molecule Property Prediction☆44Updated 2 years ago
- Code for generation and benchmarks of the Multimodal Spectroscopic Dataset☆44Updated last month
- ☆20Updated 2 months ago
- Molecular graph deep sets learning for mixture property modeling.☆22Updated 6 months ago
- ☆40Updated this week
- Polymer property prediction with GNNs and deep set learning.☆22Updated 2 years ago
- ☆17Updated last year
- Multi-modal conditioning diffusion model for MOFs generation☆32Updated 2 weeks ago
- ☆18Updated last year
- Heterogeneous relational message passing networks (HermNet)☆15Updated 2 years ago
- Source code for "Improving Chemical Reaction Yield Prediction Using Pre-Trained Graph Neural Networks"☆16Updated 9 months ago
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆24Updated 9 months ago
- Deep learning for molecules quantum chemistry properties prediction☆41Updated 4 years ago
- Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…☆21Updated 5 months ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆20Updated 2 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- GeoSSL: Molecular Geometry Pretraining with SE(3)-Invariant Denoising Distance Matching, ICLR'23 (https://openreview.net/forum?id=CjTHVo1…☆47Updated 2 years ago
- The repository for the generative pretrained model on polymer generation☆12Updated 7 months ago
- The Block Copolymer Phase Behavior Database (BCDB)☆18Updated last year
- ☆59Updated 8 months ago
- ☆20Updated last month
- Guided Diffusion Model for Molecular Inverse Design☆20Updated last year
- A Group Symmetric Stochastic Differential Equation Model for Molecule Multi-modal Pretraining, ICML'23☆33Updated last year
- Source code for Single-step Retrosynthesis Prediction by Leveraging Commonly Preserved Substructures☆13Updated 2 years ago
- ☆11Updated last year
- Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction☆53Updated last year
- A machine-learning implementation that learns generalizable, interpretable models connecting polymer chemistry to membrane gas permeabili…☆36Updated 2 months ago
- ☆46Updated 8 months ago
- ☆13Updated 9 months ago
- Molecular Hypergraph Neural Network☆38Updated last month