Emily Saldanha

Rishabh Joshi, Vidhisha Balachandran, Emily Saldanha et al. · cmu

Keyphrase extraction aims at automatically extracting a list of "important" phrases representing the key concepts in a document. Prior approaches for unsupervised keyphrase extraction resorted to heuristic notions of phrase importance via embedding clustering or graph centrality, requiring extensive domain expertise. Our work presents a simple alternative approach which defines keyphrases as document phrases that are salient for predicting the topic of the document. To this end, we propose INSPECT -- an approach that uses self-explaining models for identifying influential keyphrases in a document by measuring the predictive impact of input phrases on the downstream task of the document topic classification. We show that this novel method not only alleviates the need for ad-hoc heuristics but also achieves state-of-the-art results in unsupervised keyphrase extraction in four datasets across two domains: scientific publications and news articles.

Gihan Panapitiya, Emily Saldanha

Machine learning models have been widely applied for material property prediction. However, practical application of these models can be hindered by a lack of information about how well they will perform on previously unseen types of materials. Because machine learning model predictions depend on the quality of the available training data, different domains of the material feature space are predicted with different accuracy levels by such models. The ability to identify such domains enables the ability to find the confidence level of each prediction, to determine when and how the model should be employed depending on the prediction accuracy requirements of different tasks, and to improve the model for domains with high errors. In this work, we propose a method to find domains of applicability using a large feature space and also introduce analysis techniques to gain more insight into the detected domains and subdomains.

Gihan Panapitiya, Emily Saldanha, Heather Job et al.

The automation of chemical research through self-driving laboratories (SDLs) promises to accelerate scientific discovery, yet the reliability and granular performance of the underlying AI agents remain critical, under-examined challenges. In this work, we introduce AutoLabs, a self-correcting, multi-agent architecture designed to autonomously translate natural-language instructions into executable protocols for a high-throughput liquid handler. The system engages users in dialogue, decomposes experimental goals into discrete tasks for specialized agents, performs tool-assisted stoichiometric calculations, and iteratively self-corrects its output before generating a hardware-ready file. We present a comprehensive evaluation framework featuring five benchmark experiments of increasing complexity, from simple sample preparation to multi-plate timed syntheses. Through a systematic ablation study of 20 agent configurations, we assess the impact of reasoning capacity, architectural design (single- vs. multi-agent), tool use, and self-correction mechanisms. Our results demonstrate that agent reasoning capacity is the most critical factor for success, reducing quantitative errors in chemical amounts (nRMSE) by over 85% in complex tasks. When combined with a multi-agent architecture and iterative self-correction, AutoLabs achieves near-expert procedural accuracy (F1-score > 0.89) on challenging multi-step syntheses. These findings establish a clear blueprint for developing robust and trustworthy AI partners for autonomous laboratories, highlighting the synergistic effects of modular design, advanced reasoning, and self-correction to ensure both performance and reliability in high-stakes scientific applications. Code: https://github.com/pnnl/autolabs

Caleb Stam, Emily Saldanha, Mahantesh Halappanavar et al.

The emergence of the COVID-19 pandemic resulted in a significant rise in the spread of misinformation on online platforms such as Twitter. Oftentimes this growth is blamed on the idea of the "echo chamber." However, the behavior said to characterize these echo chambers exists in two dimensions. The first is in a user's social interactions, where they are said to stick with the same clique of like-minded users. The second is in the content of their posts, where they are said to repeatedly espouse homogeneous ideas. In this study, we link the two by using Twitter's network of retweets to study social interactions and topic modeling to study tweet content. In order to measure the diversity of a user's interactions over time, we develop a novel metric to track the speed at which they travel through the social network. The application of these analysis methods to misinformation-focused data from the pandemic demonstrates correlation between social behavior and tweet content. We believe this correlation supports the common intuition about how antisocial users behave, and further suggests that it holds even in subcommunities already rife with misinformation.

Grace Guo, Maria Glenski, ZhuanYi Shaw et al.

Natural experiments are observational studies where the assignment of treatment conditions to different populations occurs by chance "in the wild". Researchers from fields such as economics, healthcare, and the social sciences leverage natural experiments to conduct hypothesis testing and causal effect estimation for treatment and outcome variables that would otherwise be costly, infeasible, or unethical. In this paper, we introduce VAINE (Visualization and AI for Natural Experiments), a visual analytics tool for identifying and understanding natural experiments from observational data. We then demonstrate how VAINE can be used to validate causal relationships, estimate average treatment effects, and identify statistical phenomena such as Simpson's paradox through two usage scenarios.

Gihan Panapitiya, Michael Girard, Aaron Hollas et al.

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.