Owen Queen

Chirag Agarwal, Owen Queen, Himabindu Lakkaraju et al.

As post hoc explanations are increasingly used to understand the behavior of graph neural networks (GNNs), it becomes crucial to evaluate the quality and reliability of GNN explanations. However, assessing the quality of GNN explanations is challenging as existing graph datasets have no or unreliable ground-truth explanations for a given task. Here, we introduce a synthetic graph data generator, ShapeGGen, which can generate a variety of benchmark datasets (e.g., varying graph sizes, degree distributions, homophilic vs. heterophilic graphs) accompanied by ground-truth explanations. Further, the flexibility to generate diverse synthetic datasets and corresponding ground-truth explanations allows us to mimic the data generated by various real-world applications. We include ShapeGGen and several real-world graph datasets into an open-source graph explainability library, GraphXAI. In addition to synthetic and real-world graph datasets with ground-truth explanations, GraphXAI provides data loaders, data processing functions, visualizers, GNN model implementations, and evaluation metrics to benchmark the performance of GNN explainability methods.

Huan He, Owen Queen, Teddy Koker et al. · mit

Unsupervised domain adaptation (UDA) enables the transfer of models trained on source domains to unlabeled target domains. However, transferring complex time series models presents challenges due to the dynamic temporal structure variations across domains. This leads to feature shifts in the time and frequency representations. Additionally, the label distributions of tasks in the source and target domains can differ significantly, posing difficulties in addressing label shifts and recognizing labels unique to the target domain. Effectively transferring complex time series models remains a formidable problem. We present Raincoat, the first model for both closed-set and universal domain adaptation on complex time series. Raincoat addresses feature and label shifts by considering both temporal and frequency features, aligning them across domains, and correcting for misalignments to facilitate the detection of private labels. Additionally, Raincoat improves transferability by identifying label shifts in target domains. Our experiments with 5 datasets and 13 state-of-the-art UDA methods demonstrate that Raincoat can improve transfer learning performance by up to 16.33% and can handle both closed-set and universal domain adaptation.

Owen Queen, Thomas Hartvigsen, Teddy Koker et al. · mit

Interpreting time series models is uniquely challenging because it requires identifying both the location of time series signals that drive model predictions and their matching to an interpretable temporal pattern. While explainers from other modalities can be applied to time series, their inductive biases do not transfer well to the inherently challenging interpretation of time series. We present TimeX, a time series consistency model for training explainers. TimeX trains an interpretable surrogate to mimic the behavior of a pretrained time series model. It addresses the issue of model faithfulness by introducing model behavior consistency, a novel formulation that preserves relations in the latent space induced by the pretrained model with relations in the latent space induced by TimeX. TimeX provides discrete attribution maps and, unlike existing interpretability methods, it learns a latent space of explanations that can be used in various ways, such as to provide landmarks to visually aggregate similar explanations and easily recognize temporal patterns. We evaluate TimeX on eight synthetic and real-world datasets and compare its performance against state-of-the-art interpretability methods. We also conduct case studies using physiological time series. Quantitative evaluations demonstrate that TimeX achieves the highest or second-highest performance in every metric compared to baselines across all datasets. Through case studies, we show that the novel components of TimeX show potential for training faithful, interpretable models that capture the behavior of pretrained time series models.

Daniel Lee, Owen Queen, James Zou

Chain-of-thought traces from large reasoning models can span tens of thousands of tokens, yet we lack a vocabulary for describing their internal structure. Previous methods developed to analyze chain-of-thought traces are either too rigid or not expressive enough, failing to capture features across domains and models. To remedy this, we develop ReasonOps, an unsupervised, expressive method for annotating chain-of-thought traces, providing succinct universal operators. Using ReasonOps, we analyze 44,662 traces from 12 thinking LLMs spanning 6 families across 8 reasoning benchmarks and discover that they share a common compositional structure: 7 recurring reasoning operators -- discourse-level moves such as backtracking, inferring, and hypothesizing -- that emerge from unsupervised clustering of sentence-initial 3-token pivots. These operators appear across every model family and benchmark domain, confirmed by three independent LLM judges who classify held-out samples at 70 -76% accuracy. We analyze the structure of operators on easy vs. hard problems, revealing that reflective operators are more helpful on hard problems and harm performance on easy problems. Operator sequences are highly model-identifying: a classifier trained on operator distributions alone recovers the source model with macro-AUC, revealing that each model family has a distinctive reasoning fingerprint. Structural operator features predict within-problem answer correctness well above baselines. Classifiers built on these operators reach WP-AUC and on AIME specifically. ReasonOps further enables early quality estimation well before the trace completes: we predict at WP-AUC for only 50% of the trace. The ReasonOps pipeline is unsupervised and annotation-free, enabling deep insights into LLM reasoning traces as well as strong downstream results on model identification and correctness prediction.

Ruth Johnson, Michelle M. Li, Ayush Noori et al.

In clinical artificial intelligence (AI), graph representation learning, mainly through graph neural networks (GNNs), stands out for its capability to capture intricate relationships within structured clinical datasets. With diverse data -- from patient records to imaging -- GNNs process data holistically by viewing modalities as nodes interconnected by their relationships. Graph AI facilitates model transfer across clinical tasks, enabling models to generalize across patient populations without additional parameters or minimal re-training. However, the importance of human-centered design and model interpretability in clinical decision-making cannot be overstated. Since graph AI models capture information through localized neural transformations defined on graph relationships, they offer both an opportunity and a challenge in elucidating model rationale. Knowledge graphs can enhance interpretability by aligning model-driven insights with medical knowledge. Emerging graph models integrate diverse data modalities through pre-training, facilitate interactive feedback loops, and foster human-AI collaboration, paving the way to clinically meaningful predictions.

Cai W. John, Owen Queen, Wellington Muchero et al.

A core task in precision agriculture is the identification of climatic and ecological conditions that are advantageous for a given crop. The most succinct approach is geolocation, which is concerned with locating the native region of a given sample based on its genetic makeup. Here, we investigate genomic geolocation of Populus trichocarpa, or poplar, which has been identified by the US Department of Energy as a fast-rotation biofuel crop to be harvested nationwide. In particular, we approach geolocation from a reference-free perspective, circumventing the need for compute-intensive processes such as variant calling and alignment. Our model, MashNet, predicts latitude and longitude for poplar trees from randomly-sampled, unaligned sequence fragments. We show that our model performs comparably to Locator, a state-of-the-art method based on aligned whole-genome sequence data. MashNet achieves an error of 34.0 km^2 compared to Locator's 22.1 km^2. MashNet allows growers to quickly and efficiently identify natural varieties that will be most productive in their growth environment based on genotype. This paper explores geolocation for precision agriculture while providing a framework and data source for further development by the machine learning community.

Shanghua Gao, Teddy Koker, Owen Queen et al.

Although pre-trained transformers and reprogrammed text-based LLMs have shown strong performance on time series tasks, the best-performing architectures vary widely across tasks, with most models narrowly focused on specific areas, such as time series forecasting. Unifying predictive and generative time series tasks within a single model remains challenging. We introduce UniTS, a unified multi-task time series model that utilizes task tokenization to integrate predictive and generative tasks into a single framework. UniTS employs a modified transformer block to capture universal time series representations, enabling transferability from a heterogeneous, multi-domain pre-training dataset-characterized by diverse dynamic patterns, sampling rates, and temporal scales-to a wide range of downstream datasets with varied task specifications and data domains. Tested on 38 datasets across human activity sensors, healthcare, engineering, and finance, UniTS achieves superior performance compared to 12 forecasting models, 20 classification models, 18 anomaly detection models, and 16 imputation models, including adapted text-based LLMs. UniTS also demonstrates strong few-shot and prompt capabilities when applied to new domains and tasks. In single-task settings, UniTS outperforms competitive task-specialized time series models. Code and datasets are available at https://github.com/mims-harvard/UniTS.

Fan Nie, Junlin Wang, Harper Hua et al.

Data science agents promise to accelerate discovery and insight-generation by turning data into executable analyses and findings. Yet existing data science benchmarks fall short due to fragmented evaluation interfaces that make cross-benchmark comparison difficult, narrow task coverage and a lack of rigorous data grounding. In particular, we show that a substantial portion of tasks in current benchmarks can be solved without using the actual data. To address these limitations, we introduce DSGym, a standardized framework for evaluating and training data science agents in self-contained execution environments. Unlike static benchmarks, DSGym provides a modular architecture that makes it easy to add tasks, agent scaffolds, and tools, positioning it as a live, extensible testbed. We curate DSGym-Tasks, a holistic task suite that standardizes and refines existing benchmarks via quality and shortcut solvability filtering. We further expand coverage with (1) DSBio: expert-derived bioinformatics tasks grounded in literature and (2) DSPredict: challenging prediction tasks spanning domains such as computer vision, molecular prediction, and single-cell perturbation. Beyond evaluation, DSGym enables agent training via execution-verified data synthesis pipeline. As a case study, we build a 2,000-example training set and trained a 4B model in DSGym that outperforms GPT-4o on standardized analysis benchmarks. Overall, DSGym enables rigorous end-to-end measurement of whether agents can plan, implement, and validate data analyses in realistic scientific context.

Federico Bianchi, Owen Queen, Nitya Thakkar et al.

There is growing interest in using AI agents for scientific research, yet fundamental questions remain about their capabilities as scientists and reviewers. To explore these questions, we organized Agents4Science, the first conference in which AI agents serve as both primary authors and reviewers, with humans as co-authors and co-reviewers. Here, we discuss the key learnings from the conference and their implications for human-AI collaboration in science.

Owen Queen, Harrison G. Zhang, James Zou

Variant and gene interpretation are fundamental to personalized medicine and translational biomedicine. However, traditional approaches are manual and labor-intensive. Generative language models (LMs) can facilitate this process, accelerating the translation of fundamental research into clinically-actionable insights. While existing benchmarks have attempted to quantify the capabilities of LMs for interpreting scientific data, these studies focus on narrow tasks that do not translate to real-world research. To meet these challenges, we introduce CGBench, a robust benchmark that tests reasoning capabilities of LMs on scientific publications. CGBench is built from ClinGen, a resource of expert-curated literature interpretations in clinical genetics. CGBench measures the ability to 1) extract relevant experimental results following precise protocols and guidelines, 2) judge the strength of evidence, and 3) categorize and describe the relevant outcome of experiments. We test 8 different LMs and find that while models show promise, substantial gaps exist in literature interpretation, especially on fine-grained instructions. Reasoning models excel in fine-grained tasks but non-reasoning models are better at high-level interpretations. Finally, we measure LM explanations against human explanations with an LM judge approach, revealing that models often hallucinate or misinterpret results even when correctly classifying evidence. CGBench reveals strengths and weaknesses of LMs for precise interpretation of scientific publications, opening avenues for future research in AI for clinical genetics and science more broadly.