Unsupervised Keyphrase Extraction via Interpretable Neural Networks

Keyphrase extraction aims at automatically extracting a list of "important" phrases which represent the key concepts in a document. Prior approaches for unsupervised keyphrase extraction resort to heuristic notions of phrase importance via embedding similarities or graph centrality, requiring extensive domain expertise to develop them. Our work proposes an alternative operational definition: phrases that are most useful for predicting the topic of a text are important keyphrases. To this end, we propose INSPECT -- a self-explaining neural framework for identifying influential keyphrases by measuring the predictive impact of input phrases on the downstream task of topic classification. We show that this novel approach not only alleviates the need for ad-hoc heuristics but also achieves state-of-the-art results in unsupervised keyphrase extraction across four diverse datasets in two domains: scientific publications and news articles. Ultimately, our study suggests a new usage of interpretable neural networks as an intrinsic component in NLP systems, and not only as a tool for explaining model predictions to humans.

Predicting Aqueous Solubility of Organic Molecules Using Deep Learning Models with Varied Molecular Representations

Determining the aqueous solubility of molecules is a vital step in many pharmaceutical, environmental, and energy storage applications. Despite efforts made over decades, there are still challenges associated with developing a solubility prediction model with satisfactory accuracy for many of these applications. The goal of this study is to develop a general model capable of predicting the solubility of a broad range of organic molecules. Using the largest currently available solubility dataset, we implement deep learning-based models to predict solubility from molecular structure and explore several different molecular representations including molecular descriptors, simplified molecular-input line-entry system (SMILES) strings, molecular graphs, and three-dimensional (3D) atomic coordinates using four different neural network architectures - fully connected neural networks (FCNNs), recurrent neural networks (RNNs), graph neural networks (GNNs), and SchNet. We find that models using molecular descriptors achieve the best performance, with GNN models also achieving good performance. We perform extensive error analysis to understand the molecular properties that influence model performance, perform feature analysis to understand which information about molecular structure is most valuable for prediction, and perform a transfer learning and data size study to understand the impact of data availability on model performance.