RESUMEN
Effective transfer learning for molecular property prediction has shown considerable strength in addressing insufficient labeled molecules. Many existing methods either disregard the quantitative relationship between source and target properties, risking negative transfer, or require intensive training on target tasks. To quantify transferability concerning task-relatedness, we propose Principal Gradient-based Measurement (PGM) for transferring molecular property prediction ability. First, we design an optimization-free scheme to calculate a principal gradient for approximating the direction of model optimization on a molecular property prediction dataset. We have analyzed the close connection between the principal gradient and model optimization through mathematical proof. PGM measures the transferability as the distance between the principal gradient obtained from the source dataset and that derived from the target dataset. Then, we perform PGM on various molecular property prediction datasets to build a quantitative transferability map for source dataset selection. Finally, we evaluate PGM on multiple combinations of transfer learning tasks across 12 benchmark molecular property prediction datasets and demonstrate that it can serve as fast and effective guidance to improve the performance of a target task. This work contributes to more efficient discovery of drugs, materials, and catalysts by offering a task-relatedness quantification prior to transfer learning and understanding the relationship between chemical properties.
RESUMEN
Chemical reaction prediction, involving forward synthesis and retrosynthesis prediction, is a fundamental problem in organic synthesis. A popular computational paradigm formulates synthesis prediction as a sequence-to-sequence translation problem, where the typical SMILES is adopted for molecule representations. However, the general-purpose SMILES neglects the characteristics of chemical reactions, where the molecular graph topology is largely unaltered from reactants to products, resulting in the suboptimal performance of SMILES if straightforwardly applied. In this article, we propose the root-aligned SMILES (R-SMILES), which specifies a tightly aligned one-to-one mapping between the product and the reactant SMILES for more efficient synthesis prediction. Due to the strict one-to-one mapping and reduced edit distance, the computational model is largely relieved from learning the complex syntax and dedicated to learning the chemical knowledge for reactions. We compare the proposed R-SMILES with various state-of-the-art baselines and show that it significantly outperforms them all, demonstrating the superiority of the proposed method.
