Geometric Embedding Alignment via Curvature Matching in Transfer Learning
About
Geometrical interpretations of deep learning models offer insightful perspectives into their underlying mathematical structures. In this work, we introduce a novel approach that leverages differential geometry, particularly concepts from Riemannian geometry, to integrate multiple models into a unified transfer learning framework. By aligning the Ricci curvature of latent space of individual models, we construct an interrelated architecture, namely Geometric Embedding Alignment via cuRvature matching in transfer learning (GEAR), which ensures comprehensive geometric representation across datapoints. This framework enables the effective aggregation of knowledge from diverse sources, thereby improving performance on target tasks. We evaluate our model on 23 molecular task pairs sourced from various domains and demonstrate significant performance gains over existing benchmark model under both random (14.4%) and scaffold (8.3%) data splits.
Related benchmarks
| Task | Dataset | Result | Rank | |
|---|---|---|---|---|
| Molecular property prediction | QM9 scaffold similarity-based partitioning (test) | -- | 9 | |
| Molecular property prediction | QM9S | -- | 7 | |
| Molecular Property Prediction (as ← ccs) | QM9 (scaffold split) | RMSE1.0016 | 4 | |
| Molecular Property Prediction (as ← ccs) | Molecular Property Prediction (Random Split part 1) | RMSE0.44 | 4 | |
| Molecular Property Prediction (ccs ← kri) | QM9 (scaffold split) | RMSE0.5111 | 4 | |
| Molecular Property Prediction (ccs ← kri) | Molecular Property Prediction (Random Split part 1) | RMSE0.2426 | 4 | |
| Molecular Property Prediction (ct ← bp) | QM9 (scaffold split) | RMSE0.3275 | 4 | |
| Molecular Property Prediction (ct ← bp) | Molecular Property Prediction (Random Split part 1) | RMSE0.1481 | 4 | |
| Molecular Property Prediction (ct ← kri) | Molecular Property Prediction (Random Split part 1) | RMSE0.1481 | 4 | |
| Molecular Property Prediction (dk ← ef) | QM9 (scaffold split) | RMSE0.5229 | 4 |