Statistical Learning
Aligned Textual Scoring Rules
Lu, Yuxuan, Wu, Yifan, Hartline, Jason, Curry, Michael J.
Scoring rules elicit probabilistic predictions from a strategic agent by scoring the prediction against a ground truth state. A scoring rule is proper if, from the agent's perspective, reporting the true belief maximizes the expected score. With the development of language models, Wu and Hartline (2024) proposes a reduction from textual information elicitation to the numerical (i.e. probabilistic) information elicitation problem, which achieves provable properness for textual elicitation. However, not all proper scoring rules are well aligned with human preference over text. Our paper designs the Aligned Scoring rule (ASR) for text by optimizing and minimizing the mean squared error between a proper scoring rule and a reference score (e.g. human score). Our experiments show that our ASR outperforms previous methods in aligning with human preference while maintaining properness.
Topic Modeling and Link-Prediction for Material Property Discovery
Barron, Ryan C., Eren, Maksim E., Stanev, Valentin, Matuszek, Cynthia, Alexandrov, Boian S.
Link prediction infers missing or future relations between graph nodes, based on connection patterns. Scientific literature networks and knowledge graphs are typically large, sparse, and noisy, and often contain missing links between entities. We present an AI-driven hierarchical link prediction framework that integrates matrix factorization to infer hidden associations and steer discovery in complex material domains. Our method combines Hierarchical Nonnegative Matrix Factorization (HNMFk) and Boolean matrix factorization (BNMFk) with automatic model selection, as well as Logistic matrix factorization (LMF), we use to construct a three-level topic tree from a 46,862-document corpus focused on 73 transition-metal dichalcogenides (TMDs). These materials are studied in a variety of physics fields with many current and potential applications. An ensemble BNMFk + LMF approach fuses discrete interpretability with probabilistic scoring. The resulting HNMFk clusters map each material onto coherent topics like superconductivity, energy storage, and tribology. Also, missing or weakly connected links are highlight between topics and materials, suggesting novel hypotheses for cross-disciplinary exploration. We validate our method by removing publications about superconductivity in well-known superconductors, and show the model predicts associations with the superconducting TMD clusters. This shows the method finds hidden connections in a graph of material to latent topic associations built from scientific literature, especially useful when examining a diverse corpus of scientific documents covering the same class of phenomena or materials but originating from distinct communities and perspectives. The inferred links generating new hypotheses, produced by our method, are exposed through an interactive Streamlit dashboard, designed for human-in-the-loop scientific discovery.
Tile-Based ViT Inference with Visual-Cluster Priors for Zero-Shot Multi-Species Plant Identification
Gustineli, Murilo, Miyaguchi, Anthony, Cheung, Adrian, Khattak, Divyansh
We describe DS@GT's second-place solution to the PlantCLEF 2025 challenge on multi-species plant identification in vegetation quadrat images. Our pipeline combines (i) a fine-tuned Vision Transformer ViTD2PC24All for patch-level inference, (ii) a 4x4 tiling strategy that aligns patch size with the network's 518x518 receptive field, and (iii) domain-prior adaptation through PaCMAP + K-Means visual clustering and geolocation filtering. Tile predictions are aggregated by majority vote and re-weighted with cluster-specific Bayesian priors, yielding a macro-averaged F1 of 0.348 (private leaderboard) while requiring no additional training. All code, configuration files, and reproducibility scripts are publicly available at https://github.com/dsgt-arc/plantclef-2025.
Universal Embeddings of Tabular Data
Franz, Astrid, Hoppe, Frederik, Michaelis, Marianne, Gรถbel, Udo
Tabular data in relational databases represents a significant portion of industrial data. Hence, analyzing and interpreting tabular data is of utmost importance. Application tasks on tabular data are manifold and are often not specified when setting up an industrial database. To address this, we present a novel framework for generating universal, i.e., task-independent embeddings of tabular data for performing downstream tasks without predefined targets. Our method transforms tabular data into a graph structure, leverages Graph Auto-Encoders to create entity embeddings, which are subsequently aggregated to obtain embeddings for each table row, i.e., each data sample. This two-step approach has the advantage that unseen samples, consisting of similar entities, can be embedded without additional training. Downstream tasks such as regression, classification or outlier detection, can then be performed by applying a distance-based similarity measure in the embedding space. Experiments on real-world datasets demonstrate that our method achieves superior performance compared to existing universal tabular data embedding techniques.
Concept-Based Mechanistic Interpretability Using Structured Knowledge Graphs
Chorna, Sofiia, Tarelkina, Kateryna, Berthier, Eloรฏse, Franchi, Gianni
While concept-based interpretability methods have traditionally focused on local explanations of neural network predictions, we propose a novel framework and interactive tool that extends these methods into the domain of mechanistic interpretability. Our approach enables a global dissection of model behavior by analyzing how high-level semantic attributes--referred to as concepts--emerge, interact, and propagate through internal model components. Unlike prior work that isolates individual neurons or predictions, our framework systematically quantifies how semantic concepts are represented across layers, revealing latent circuits and information flow that underlie model decision-making. A key innovation is our visualization platform that we named BAGEL (for Bias Analysis with a Graph for global Explanation Layers), which presents these insights in a structured knowledge graph, allowing users to explore concept-class relationships, identify spurious correlations, and enhance model trustworthiness. Our framework is model-agnostic, scalable, and contributes to a deeper understanding of how deep learning models generalize--or fail to--in the presence of dataset biases.
From Motion to Meaning: Biomechanics-Informed Neural Network for Explainable Cardiovascular Disease Identification
Valentin, Comte, Piella, Gemma, Ceresa, Mario, Ballester, Miguel A. Gonzalez
Cardiac diseases are among the leading causes of morbidity and mortality worldwide, which requires accurate and timely diagnostic strategies. In this study, we introduce an innovative approach that combines deep learning image registration with physics-informed regularization to predict the biomechanical properties of moving cardiac tissues and extract features for disease classification. We utilize the energy strain formulation of Neo-Hookean material to model cardiac tissue deformations, optimizing the deformation field while ensuring its physical and biomechanical coherence. This explainable approach not only improves image registration accuracy, but also provides insights into the underlying biomechanical processes of the cardiac tissues. Evaluation on the Automated Cardiac Diagnosis Challenge (ACDC) dataset achieved Dice scores of 0.945 for the left ventricular cavity, 0.908 for the right ventricular cavity, and 0.905 for the myocardium. Subsequently, we estimate the local strains within the moving heart and extract a detailed set of features used for cardiovascular disease classification. We evaluated five classification algorithms, Logistic Regression, Multi-Layer Perceptron, Support Vector Classifier, Random Forest, and Nearest Neighbour, and identified the most relevant features using a feature selection algorithm. The best performing classifier obtained a classification accuracy of 98% in the training set and 100% in the test set of the ACDC dataset. By integrating explainable artificial intelligence, this method empowers clinicians with a transparent understanding of the model's predictions based on cardiac mechanics, while also significantly improving the accuracy and reliability of cardiac disease diagnosis, paving the way for more personalized and effective patient care.
City-Level Foreign Direct Investment Prediction with Tabular Learning on Judicial Data
Wu, Tianxing, Cao, Lizhe, Wang, Shuang, Wang, Jiming, Zhu, Shutong, Wu, Yerong, Feng, Yuqing
To advance the United Nations Sustainable Development Goal on promoting sustained, inclusive, and sustainable economic growth, foreign direct investment (FDI) plays a crucial role in catalyzing economic expansion and fostering innovation. Precise city-level FDI prediction is quite important for local government and is commonly studied based on economic data (e.g., GDP). However, such economic data could be prone to manipulation, making predictions less reliable. To address this issue, we try to leverage large-scale judicial data which reflects judicial performance influencing local investment security and returns, for city-level FDI prediction. Based on this, we first build an index system for the evaluation of judicial performance over twelve million publicly available adjudication documents according to which a tabular dataset is reformulated. We then propose a new Tabular Learning method on Judicial Data (TLJD) for city-level FDI prediction. TLJD integrates row data and column data in our built tabular dataset for judicial performance indicator encoding, and utilizes a mixture of experts model to adjust the weights of different indicators considering regional variations. To validate the effectiveness of TLJD, we design cross-city and cross-time tasks for city-level FDI predictions. Extensive experiments on both tasks demonstrate the superiority of TLJD (reach to at least 0.92 R2) over the other ten state-of-the-art baselines in different evaluation metrics.
MP-ALOE: An r2SCAN dataset for universal machine learning interatomic potentials
Kuner, Matthew C., Kaplan, Aaron D., Persson, Kristin A., Asta, Mark, Chrzan, Daryl C.
Covering 89 elements, MP-ALOE was created using active learning and primarily consists of off-equilibrium structures. We benchmark a machine learning interatomic potential trained on MP-ALOE, and evaluate its performance on a series of benchmarks, including predicting the thermochemical properties of equilibrium structures; predicting forces of far-from-equilibrium structures; maintaining physical soundness under static extreme deformations; and molecular dynamic stability under extreme temperatures and pressures. MP-ALOE shows strong performance on all of these benchmarks, and is made public for the broader community to utilize.
Neural Velocity for hyperparameter tuning
Dalmasso, Gianluca, Bragagnolo, Andrea, Tartaglione, Enzo, Fiandrotti, Attilio, Grangetto, Marco
Hyperparameter tuning, such as learning rate decay and defining a stopping criterion, often relies on monitoring the validation loss. This paper presents NeVe, a dynamic training approach that adjusts the learning rate and defines the stop criterion based on the novel notion of "neural velocity". The neural velocity measures the rate of change of each neuron's transfer function and is an indicator of model convergence: sampling neural velocity can be performed even by forwarding noise in the network, reducing the need for a held-out dataset. Our findings show the potential of neural velocity as a key metric for optimizing neural network training efficiently
Temporal Window Smoothing of Exogenous Variables for Improved Time Series Prediction
Kamal, Mustafa, Hashem, Niyaz Bin, Krambroeckers, Robin, Mohammed, Nabeel, Rahman, Shafin
Although most transformer-based time series forecasting models primarily depend on endogenous inputs, recent state-of-the-art approaches have significantly improved performance by incorporating external information through exogenous inputs. However, these methods face challenges, such as redundancy when endogenous and exogenous inputs originate from the same source and limited ability to capture long-term dependencies due to fixed look-back windows. In this paper, we propose a method that whitens the exogenous input to reduce redundancy that may persist within the data based on global statistics. Additionally, our approach helps the exogenous input to be more aware of patterns and trends over extended periods. By introducing this refined, globally context-aware exogenous input to the endogenous input without increasing the lookback window length, our approach guides the model towards improved forecasting. Our approach achieves state-of-the-art performance in four benchmark datasets, consistently outperforming 11 baseline models. These results establish our method as a robust and effective alternative for using exogenous inputs in time series forecasting.