Caleb Phillips

Alborz Rezazadeh Sereshkeh, Gary Leung, Krish Perumal et al.

We present VASTA, a novel vision and language-assisted Programming By Demonstration (PBD) system for smartphone task automation. Development of a robust PBD automation system requires overcoming three key challenges: first, how to make a particular demonstration robust to positional and visual changes in the user interface (UI) elements; secondly, how to recognize changes in the automation parameters to make the demonstration as generalizable as possible; and thirdly, how to recognize from the user utterance what automation the user wishes to carry out. To address the first challenge, VASTA leverages state-of-the-art computer vision techniques, including object detection and optical character recognition, to accurately label interactions demonstrated by a user, without relying on the underlying UI structures. To address the second and third challenges, VASTA takes advantage of advanced natural language understanding algorithms for analyzing the user utterance to trigger the VASTA automation scripts, and to determine the automation parameters for generalization. We run an initial user study that demonstrates the effectiveness of VASTA at clustering user utterances, understanding changes in the automation parameters, detecting desired UI elements, and, most importantly, automating various tasks. A demo video of the system is available here: http://y2u.be/kr2xE-FixjI

Peter C. St. John, Caleb Phillips, Travis W. Kemper et al.

Machine learning methods have shown promise in predicting molecular properties, and given sufficient training data machine learning approaches can enable rapid high-throughput virtual screening of large libraries of compounds. Graph-based neural network architectures have emerged in recent years as the most successful approach for predictions based on molecular structure, and have consistently achieved the best performance on benchmark quantum chemical datasets. However, these models have typically required optimized 3D structural information for the molecule to achieve the highest accuracy. These 3D geometries are costly to compute for high levels of theory, limiting the applicability and practicality of machine learning methods in high-throughput screening applications. In this study, we present a new database of candidate molecules for organic photovoltaic applications, comprising approximately 91,000 unique chemical structures.Compared to existing datasets, this dataset contains substantially larger molecules (up to 200 atoms) as well as extrapolated properties for long polymer chains. We show that message-passing neural networks trained with and without 3D structural information for these molecules achieve similar accuracy, comparable to state-of-the-art methods on existing benchmark datasets. These results therefore emphasize that for larger molecules with practical applications, near-optimal prediction results can be obtained without using optimized 3D geometry as an input. We further show that learned molecular representations can be leveraged to reduce the training data required to transfer predictions to a new DFT functional.