Daily Papers

Electroencephalography (EEG) is a cornerstone of brain-computer interfaces and clinical neuroscience, yet deep learning models are typically trained and evaluated under a single, unreported preprocessing pipeline. We formalize preprocessing choices as a counterfactual intervention space and show that EEG predictions are surprisingly unstable under this space: across six datasets spanning four paradigms, up to 42% of trial-level predictions flip when only the preprocessing changes, a variability that standard uncertainty methods do not explicitly quantify because they condition on a fixed preprocessing pipeline. We provide three tools to make this instability measurable, decomposable, and reducible. First, a Walsh-Hadamard decomposition of the 2^7 pipeline space reveals that sensitivity is near-additive in practice under the binary intervention design, enabling efficient step-by-step optimization. Second, we introduce Preprocessing Uncertainty (PU), a per-trial diagnostic that captures a dimension of instability complementary to model-based confidence. Third, we study Normalized Adaptive PGI (NA-PGI), a graph-structured regularizer that exploits the compositional structure of preprocessing interventions as one mitigation strategy with clear scope conditions.

Post-hoc attribution methods aim to explain deep learning predictions by highlighting influential input pixels. However, these explanations are highly non-robust: small, imperceptible input perturbations can drastically alter the attribution map while maintaining the same prediction. This vulnerability undermines their trustworthiness and calls for rigorous robustness guarantees of pixel-level attribution scores. We introduce the first certification framework that guarantees pixel-level robustness for any black-box attribution method using randomized smoothing. By sparsifying and smoothing attribution maps, we reformulate the task as a segmentation problem and certify each pixel's importance against ell_2-bounded perturbations. We further propose three evaluation metrics to assess certified robustness, localization, and faithfulness. An extensive evaluation of 12 attribution methods across 5 ImageNet models shows that our certified attributions are robust, interpretable, and faithful, enabling reliable use in downstream tasks. Our code is at https://github.com/AlaaAnani/certified-attributions.

Complex prediction models such as deep learning are the output from fitting machine learning, neural networks, or AI models to a set of training data. These are now standard tools in science. A key challenge with the current generation of models is that they are highly parameterized, which makes describing and interpreting the prediction strategies difficult. We use topological data analysis to transform these complex prediction models into pictures representing a topological view. The result is a map of the predictions that enables inspection. The methods scale up to large datasets across different domains and enable us to detect labeling errors in training data, understand generalization in image classification, and inspect predictions of likely pathogenic mutations in the BRCA1 gene.

Deep neural networks are widely used for classification. These deep models often suffer from a lack of interpretability -- they are particularly difficult to understand because of their non-linear nature. As a result, neural networks are often treated as "black box" models, and in the past, have been trained purely to optimize the accuracy of predictions. In this work, we create a novel network architecture for deep learning that naturally explains its own reasoning for each prediction. This architecture contains an autoencoder and a special prototype layer, where each unit of that layer stores a weight vector that resembles an encoded training input. The encoder of the autoencoder allows us to do comparisons within the latent space, while the decoder allows us to visualize the learned prototypes. The training objective has four terms: an accuracy term, a term that encourages every prototype to be similar to at least one encoded input, a term that encourages every encoded input to be close to at least one prototype, and a term that encourages faithful reconstruction by the autoencoder. The distances computed in the prototype layer are used as part of the classification process. Since the prototypes are learned during training, the learned network naturally comes with explanations for each prediction, and the explanations are loyal to what the network actually computes.

We present a SemiEmpirical Theory of Learning (SETOL) that explains the remarkable performance of State-Of-The-Art (SOTA) Neural Networks (NNs). We provide a formal explanation of the origin of the fundamental quantities in the phenomenological theory of Heavy-Tailed Self-Regularization (HTSR): the heavy-tailed power-law layer quality metrics, alpha and alpha-hat. In prior work, these metrics have been shown to predict trends in the test accuracies of pretrained SOTA NN models, importantly, without needing access to either testing or training data. Our SETOL uses techniques from statistical mechanics as well as advanced methods from random matrix theory and quantum chemistry. The derivation suggests new mathematical preconditions for ideal learning, including a new metric, ERG, which is equivalent to applying a single step of the Wilson Exact Renormalization Group. We test the assumptions and predictions of SETOL on a simple 3-layer multilayer perceptron (MLP), demonstrating excellent agreement with the key theoretical assumptions. For SOTA NN models, we show how to estimate the individual layer qualities of a trained NN by simply computing the empirical spectral density (ESD) of the layer weight matrices and plugging this ESD into our SETOL formulas. Notably, we examine the performance of the HTSR alpha and the SETOL ERG layer quality metrics, and find that they align remarkably well, both on our MLP and on SOTA NNs.

Deep Learning has revolutionized various fields, including Computer Vision, Natural Language Processing, as well as Biomedical research. Within the field of neuroscience, specifically in electrophysiological neuroimaging, researchers are starting to explore leveraging deep learning to make predictions on their data without extensive feature engineering. The availability of large-scale datasets is a crucial aspect of allowing the experimentation of Deep Learning models. We are publishing the first large-scale clinical EEG dataset that simplifies data access and management for Deep Learning. This dataset contains eyes-closed EEG data prepared from a collection of 1,574 juvenile participants from the Healthy Brain Network. We demonstrate a use case integrating this framework, and discuss why providing such neuroinformatics infrastructure to the community is critical for future scientific discoveries.

Concept Bottleneck Models (CBMs) aim to improve interpretability in Deep Learning by structuring predictions through human-understandable concepts, but they provide no way to verify whether learned concepts align with the human's intended meaning, hurting interpretability. We introduce Prototype-Grounded Concept Models (PGCMs), which ground concepts in learned visual prototypes: image parts that serve as explicit evidence for the concepts. This grounding enables direct inspection of concept semantics and supports targeted human intervention at the prototype level to correct misalignments. Empirically, PGCMs achieve similar predictive performance as state-of-the-art CBMs while substantially improving transparency, interpretability, and intervenability.

Large sky spectroscopic surveys have reached the scale of photometric surveys in terms of sample sizes and data complexity. These huge datasets require efficient, accurate, and flexible automated tools for data analysis and science exploitation. We present the Galaxy Spectra Network/GaSNet-II, a supervised multi-network deep learning tool for spectra classification and redshift prediction. GaSNet-II can be trained to identify a customized number of classes and optimize the redshift predictions for classified objects in each of them. It also provides redshift errors, using a network-of-networks that reproduces a Monte Carlo test on each spectrum, by randomizing their weight initialization. As a demonstration of the capability of the deep learning pipeline, we use 260k Sloan Digital Sky Survey spectra from Data Release 16, separated into 13 classes including 140k galactic, and 120k extragalactic objects. GaSNet-II achieves 92.4% average classification accuracy over the 13 classes (larger than 90% for the majority of them), and an average redshift error of approximately 0.23% for galaxies and 2.1% for quasars. We further train/test the same pipeline to classify spectra and predict redshifts for a sample of 200k 4MOST mock spectra and 21k publicly released DESI spectra. On 4MOST mock data, we reach 93.4% accuracy in 10-class classification and an average redshift error of 0.55% for galaxies and 0.3% for active galactic nuclei. On DESI data, we reach 96% accuracy in (star/galaxy/quasar only) classification and an average redshift error of 2.8% for galaxies and 4.8% for quasars, despite the small sample size available. GaSNet-II can process ~40k spectra in less than one minute, on a normal Desktop GPU. This makes the pipeline particularly suitable for real-time analyses of Stage-IV survey observations and an ideal tool for feedback loops aimed at night-by-night survey strategy optimization.

Prediction of stock groups' values has always been attractive and challenging for shareholders. This paper concentrates on the future prediction of stock market groups. Four groups named diversified financials, petroleum, non-metallic minerals and basic metals from Tehran stock exchange are chosen for experimental evaluations. Data are collected for the groups based on ten years of historical records. The values predictions are created for 1, 2, 5, 10, 15, 20 and 30 days in advance. The machine learning algorithms utilized for prediction of future values of stock market groups. We employed Decision Tree, Bagging, Random Forest, Adaptive Boosting (Adaboost), Gradient Boosting and eXtreme Gradient Boosting (XGBoost), and Artificial neural network (ANN), Recurrent Neural Network (RNN) and Long short-term memory (LSTM). Ten technical indicators are selected as the inputs into each of the prediction models. Finally, the result of predictions is presented for each technique based on three metrics. Among all the algorithms used in this paper, LSTM shows more accurate results with the highest model fitting ability. Also, for tree-based models, there is often an intense competition between Adaboost, Gradient Boosting, and XGBoost.

We introduce the use of rectified linear units (ReLU) as the classification function in a deep neural network (DNN). Conventionally, ReLU is used as an activation function in DNNs, with Softmax function as their classification function. However, there have been several studies on using a classification function other than Softmax, and this study is an addition to those. We accomplish this by taking the activation of the penultimate layer h_{n - 1} in a neural network, then multiply it by weight parameters theta to get the raw scores o_{i}. Afterwards, we threshold the raw scores o_{i} by 0, i.e. f(o) = max(0, o_{i}), where f(o) is the ReLU function. We provide class predictions y through argmax function, i.e. argmax f(x).

Insect-pests significantly impact global agricultural productivity and quality. Effective management involves identifying the full insect community, including beneficial insects and harmful pests, to develop and implement integrated pest management strategies. Automated identification of insects under real-world conditions presents several challenges, including differentiating similar-looking species, intra-species dissimilarity and inter-species similarity, several life cycle stages, camouflage, diverse imaging conditions, and variability in insect orientation. A deep-learning model, InsectNet, is proposed to address these challenges. InsectNet is endowed with five key features: (a) utilization of a large dataset of insect images collected through citizen science; (b) label-free self-supervised learning for large models; (c) improving prediction accuracy for species with a small sample size; (d) enhancing model trustworthiness; and (e) democratizing access through streamlined MLOps. This approach allows accurate identification (>96% accuracy) of over 2500 insect species, including pollinator (e.g., butterflies, bees), parasitoid (e.g., some wasps and flies), predator species (e.g., lady beetles, mantises, dragonflies) and harmful pest species (e.g., armyworms, cutworms, grasshoppers, stink bugs). InsectNet can identify invasive species, provide fine-grained insect species identification, and work effectively in challenging backgrounds. It also can abstain from making predictions when uncertain, facilitating seamless human intervention and making it a practical and trustworthy tool. InsectNet can guide citizen science data collection, especially for invasive species where early detection is crucial. Similar approaches may transform other agricultural challenges like disease detection and underscore the importance of data collection, particularly through citizen science efforts..

Training large language models requires distributing computation across many accelerators, yet practitioners select parallelism strategies (data, tensor, pipeline, ZeRO) through trial and error because no unified systematic framework predicts their behavior. We introduce placement semantics: each strategy is specified by how it places four training states (parameters, optimizer, gradients, activations) across devices using five modes (replicated, sharded, sharded-with-gather, materialized, offloaded). From placement alone, without implementation details, we derive memory consumption and communication volume. Our predictions match published results exactly: ZeRO-3 uses 8x less memory than data parallelism at 1.5x communication cost, as reported in the original paper. We prove two conditions (gradient integrity, state consistency) are necessary and sufficient for distributed training to match single-device results, and provide composition rules for combining strategies safely. The framework unifies ZeRO Stages 1-3, Fully Sharded Data Parallel (FSDP), tensor parallelism, and pipeline parallelism as instances with different placement choices.

The presence of point defects such as vacancies plays an important role in material design. Here, we demonstrate that a graph neural network (GNN) model trained only on perfect materials can also be used to predict vacancy formation energies (E_{vac}) of defect structures without the need for additional training data. Such GNN-based predictions are considerably faster than density functional theory (DFT) calculations with reasonable accuracy and show the potential that GNNs are able to capture a functional form for energy predictions. To test this strategy, we developed a DFT dataset of 508 E_{vac} consisting of 3D elemental solids, alloys, oxides, nitrides, and 2D monolayer materials. We analyzed and discussed the applicability of such direct and fast predictions. We applied the model to predict 192494 E_{vac} for 55723 materials in the JARVIS-DFT database.

The stock market is a fundamental component of financial systems, reflecting economic health, providing investment opportunities, and influencing global dynamics. Accurate stock market predictions can lead to significant gains and promote better investment decisions. However, predicting stock market trends is challenging due to their non-linear and stochastic nature. This study investigates the efficacy of advanced deep learning models for short-term trend forecasting using daily and hourly closing prices from the S&P 500 index and the Brazilian ETF EWZ. The models explored include Temporal Convolutional Networks (TCN), Neural Basis Expansion Analysis for Time Series Forecasting (N-BEATS), Temporal Fusion Transformers (TFT), Neural Hierarchical Interpolation for Time Series Forecasting (N-HiTS), and Time-series Dense Encoder (TiDE). Furthermore, we introduce the Extended Long Short-Term Memory for Time Series (xLSTM-TS) model, an xLSTM adaptation optimised for time series prediction. Wavelet denoising techniques were applied to smooth the signal and reduce minor fluctuations, providing cleaner data as input for all approaches. Denoising significantly improved performance in predicting stock price direction. Among the models tested, xLSTM-TS consistently outperformed others. For example, it achieved a test accuracy of 72.82% and an F1 score of 73.16% on the EWZ daily dataset. By leveraging advanced deep learning models and effective data preprocessing techniques, this research provides valuable insights into the application of machine learning for market movement forecasting, highlighting both the potential and the challenges involved.

In automated planning, recognising the goal of an agent from a trace of observations is an important task with many applications. The state-of-the-art approaches to goal recognition rely on the application of planning techniques, which requires a model of the domain actions and of the initial domain state (written, e.g., in PDDL). We study an alternative approach where goal recognition is formulated as a classification task addressed by machine learning. Our approach, called GRNet, is primarily aimed at making goal recognition more accurate as well as faster by learning how to solve it in a given domain. Given a planning domain specified by a set of propositions and a set of action names, the goal classification instances in the domain are solved by a Recurrent Neural Network (RNN). A run of the RNN processes a trace of observed actions to compute how likely it is that each domain proposition is part of the agent's goal, for the problem instance under considerations. These predictions are then aggregated to choose one of the candidate goals. The only information required as input of the trained RNN is a trace of action labels, each one indicating just the name of an observed action. An experimental analysis confirms that \our achieves good performance in terms of both goal classification accuracy and runtime, obtaining better performance w.r.t. a state-of-the-art goal recognition system over the considered benchmarks.

Deep learning architectures for supervised learning on tabular data range from simple multilayer perceptrons (MLP) to sophisticated Transformers and retrieval-augmented methods. This study highlights a major, yet so far overlooked opportunity for designing substantially better MLP-based tabular architectures. Namely, our new model TabM relies on efficient ensembling, where one TabM efficiently imitates an ensemble of MLPs and produces multiple predictions per object. Compared to a traditional deep ensemble, in TabM, the underlying implicit MLPs are trained simultaneously, and (by default) share most of their parameters, which results in significantly better performance and efficiency. Using TabM as a new baseline, we perform a large-scale evaluation of tabular DL architectures on public benchmarks in terms of both task performance and efficiency, which renders the landscape of tabular DL in a new light. Generally, we show that MLPs, including TabM, form a line of stronger and more practical models compared to attention- and retrieval-based architectures. In particular, we find that TabM demonstrates the best performance among tabular DL models. Then, we conduct an empirical analysis on the ensemble-like nature of TabM. We observe that the multiple predictions of TabM are weak individually, but powerful collectively. Overall, our work brings an impactful technique to tabular DL and advances the performance-efficiency trade-off with TabM -- a simple and powerful baseline for researchers and practitioners.

Existing Video Temporal Grounding (VTG) models excel in accuracy but often overlook open-world challenges posed by open-vocabulary queries and untrimmed videos. This leads to unreliable predictions for noisy, corrupted, and out-of-distribution data. Adapting VTG models to dynamically estimate uncertainties based on user input can address this issue. To this end, we introduce SRAM, a robust network module that benefits from a two-stage cross-modal alignment task. More importantly, it integrates Deep Evidential Regression (DER) to explicitly and thoroughly quantify uncertainty during training, thus allowing the model to say "I do not know" in scenarios beyond its handling capacity. However, the direct application of traditional DER theory and its regularizer reveals structural flaws, leading to unintended constraints in VTG tasks. In response, we develop a simple yet effective Geom-regularizer that enhances the uncertainty learning framework from the ground up. To the best of our knowledge, this marks the first successful attempt of DER in VTG. Our extensive quantitative and qualitative results affirm the effectiveness, robustness, and interpretability of our modules and the uncertainty learning paradigm in VTG tasks. The code will be made available.

Explaining stock predictions is generally a difficult task for traditional non-generative deep learning models, where explanations are limited to visualizing the attention weights on important texts. Today, Large Language Models (LLMs) present a solution to this problem, given their known capabilities to generate human-readable explanations for their decision-making process. However, the task of stock prediction remains challenging for LLMs, as it requires the ability to weigh the varying impacts of chaotic social texts on stock prices. The problem gets progressively harder with the introduction of the explanation component, which requires LLMs to explain verbally why certain factors are more important than the others. On the other hand, to fine-tune LLMs for such a task, one would need expert-annotated samples of explanation for every stock movement in the training set, which is expensive and impractical to scale. To tackle these issues, we propose our Summarize-Explain-Predict (SEP) framework, which utilizes a self-reflective agent and Proximal Policy Optimization (PPO) to let a LLM teach itself how to generate explainable stock predictions in a fully autonomous manner. The reflective agent learns how to explain past stock movements through self-reasoning, while the PPO trainer trains the model to generate the most likely explanations from input texts. The training samples for the PPO trainer are also the responses generated during the reflective process, which eliminates the need for human annotators. Using our SEP framework, we fine-tune a LLM that can outperform both traditional deep-learning and LLM methods in prediction accuracy and Matthews correlation coefficient for the stock classification task. To justify the generalization capability of our framework, we further test it on the portfolio construction task, and demonstrate its effectiveness through various portfolio metrics.

Predictions made by deep learning models are prone to data perturbations, adversarial attacks, and out-of-distribution inputs. To build a trusted AI system, it is therefore critical to accurately quantify the prediction uncertainties. While current efforts focus on improving uncertainty quantification accuracy and efficiency, there is a need to identify uncertainty sources and take actions to mitigate their effects on predictions. Therefore, we propose to develop explainable and actionable Bayesian deep learning methods to not only perform accurate uncertainty quantification but also explain the uncertainties, identify their sources, and propose strategies to mitigate the uncertainty impacts. Specifically, we introduce a gradient-based uncertainty attribution method to identify the most problematic regions of the input that contribute to the prediction uncertainty. Compared to existing methods, the proposed UA-Backprop has competitive accuracy, relaxed assumptions, and high efficiency. Moreover, we propose an uncertainty mitigation strategy that leverages the attribution results as attention to further improve the model performance. Both qualitative and quantitative evaluations are conducted to demonstrate the effectiveness of our proposed methods.

1. The popularity of Machine learning (ML), Deep learning (DL), and Artificial intelligence (AI) has risen sharply in recent years. Despite this spike in popularity, the inner workings of ML and DL algorithms are often perceived as opaque, and their relationship to classical data analysis tools remains debated. 2. Although it is often assumed that ML and DL excel primarily at making predictions, ML and DL can also be used for analytical tasks traditionally addressed with statistical models. Moreover, most recent discussions and reviews on ML focus mainly on DL, missing out on synthesizing the wealth of ML algorithms with different advantages and general principles. 3. Here, we provide a comprehensive overview of the field of ML and DL, starting by summarizing its historical developments, existing algorithm families, differences to traditional statistical tools, and universal ML principles. We then discuss why and when ML and DL models excel at prediction tasks and where they could offer alternatives to traditional statistical methods for inference, highlighting current and emerging applications for ecological problems. Finally, we summarize emerging trends such as scientific and causal ML, explainable AI, and responsible AI that may significantly impact ecological data analysis in the future. 4. We conclude that ML and DL are powerful new tools for predictive modeling and data analysis. The superior performance of ML and DL algorithms compared to statistical models can be explained by their higher flexibility and automatic data-dependent complexity optimization. However, their use for causal inference is still disputed as the focus of ML and DL methods on predictions creates challenges for the interpretation of these models. Nevertheless, we expect ML and DL to become an indispensable tool in E&E, comparable to other traditional statistical tools.

Popular approaches for quantifying predictive uncertainty in deep neural networks often involve distributions over weights or multiple models, for instance via Markov Chain sampling, ensembling, or Monte Carlo dropout. These techniques usually incur overhead by having to train multiple model instances or do not produce very diverse predictions. This comprehensive and extensive survey aims to familiarize the reader with an alternative class of models based on the concept of Evidential Deep Learning: For unfamiliar data, they aim to admit "what they don't know", and fall back onto a prior belief. Furthermore, they allow uncertainty estimation in a single model and forward pass by parameterizing distributions over distributions. This survey recapitulates existing works, focusing on the implementation in a classification setting, before surveying the application of the same paradigm to regression. We also reflect on the strengths and weaknesses compared to other existing methods and provide the most fundamental derivations using a unified notation to aid future research.

This book develops an effective theory approach to understanding deep neural networks of practical relevance. Beginning from a first-principles component-level picture of networks, we explain how to determine an accurate description of the output of trained networks by solving layer-to-layer iteration equations and nonlinear learning dynamics. A main result is that the predictions of networks are described by nearly-Gaussian distributions, with the depth-to-width aspect ratio of the network controlling the deviations from the infinite-width Gaussian description. We explain how these effectively-deep networks learn nontrivial representations from training and more broadly analyze the mechanism of representation learning for nonlinear models. From a nearly-kernel-methods perspective, we find that the dependence of such models' predictions on the underlying learning algorithm can be expressed in a simple and universal way. To obtain these results, we develop the notion of representation group flow (RG flow) to characterize the propagation of signals through the network. By tuning networks to criticality, we give a practical solution to the exploding and vanishing gradient problem. We further explain how RG flow leads to near-universal behavior and lets us categorize networks built from different activation functions into universality classes. Altogether, we show that the depth-to-width ratio governs the effective model complexity of the ensemble of trained networks. By using information-theoretic techniques, we estimate the optimal aspect ratio at which we expect the network to be practically most useful and show how residual connections can be used to push this scale to arbitrary depths. With these tools, we can learn in detail about the inductive bias of architectures, hyperparameters, and optimizers.

Chest X-rays play a pivotal role in diagnosing respiratory diseases such as pneumonia, tuberculosis, and COVID-19, which are prevalent and present unique diagnostic challenges due to overlapping visual features and variability in image quality. Severe class imbalance and the complexity of medical images hinder automated analysis. This study leverages deep learning techniques, including transfer learning on pre-trained models (AlexNet, ResNet, and InceptionNet), to enhance disease detection and classification. By fine-tuning these models and incorporating focal loss to address class imbalance, significant performance improvements were achieved. Grad-CAM visualizations further enhance model interpretability, providing insights into clinically relevant regions influencing predictions. The InceptionV3 model, for instance, achieved a 28% improvement in AUC and a 15% increase in F1-Score. These findings highlight the potential of deep learning to improve diagnostic workflows and support clinical decision-making.

Physics-based numerical models have been the bedrock of atmospheric sciences for decades, offering robust solutions but often at the cost of significant computational resources. Deep learning (DL) models have emerged as powerful tools in meteorology, capable of analyzing complex weather and climate data by learning intricate dependencies and providing rapid predictions once trained. While these models demonstrate promising performance in weather prediction, often surpassing traditional physics-based methods, they still face critical challenges. This paper presents a comprehensive survey of recent deep learning and foundation models for weather prediction. We propose a taxonomy to classify existing models based on their training paradigms: deterministic predictive learning, probabilistic generative learning, and pre-training and fine-tuning. For each paradigm, we delve into the underlying model architectures, address major challenges, offer key insights, and propose targeted directions for future research. Furthermore, we explore real-world applications of these methods and provide a curated summary of open-source code repositories and widely used datasets, aiming to bridge research advancements with practical implementations while fostering open and trustworthy scientific practices in adopting cutting-edge artificial intelligence for weather prediction. The related sources are available at https://github.com/JimengShi/ DL-Foundation-Models-Weather.

Code completion aims at speeding up code writing by recommending to developers the next tokens they are likely to type. Deep Learning (DL) models pushed the boundaries of code completion by redefining what these coding assistants can do: We moved from predicting few code tokens to automatically generating entire functions. One important factor impacting the performance of DL-based code completion techniques is the context provided as input. With "context" we refer to what the model knows about the code to complete. In a simple scenario, the DL model might be fed with a partially implemented function to complete. In this case, the context is represented by the incomplete function and, based on it, the model must generate a prediction. It is however possible to expand such a context to include additional information, like the whole source code file containing the function to complete, which could be useful to boost the prediction performance. In this work, we present an empirical study investigating how the performance of a DL-based code completion technique is affected by different contexts. We experiment with 8 types of contexts and their combinations. These contexts include: (i) coding contexts, featuring information extracted from the code base in which the code completion is invoked (e.g., code components structurally related to the one to "complete"); (ii) process context, with information aimed at depicting the current status of the project in which a code completion task is triggered (e.g., a textual representation of open issues relevant for the code to complete); and (iii) developer contexts, capturing information about the developer invoking the code completion (e.g., the APIs frequently used). Our results show that additional contextual information can benefit the performance of DL-based code completion, with relative improvements up to +22% in terms of correct predictions.

We introduce a novel deep learning framework based on Long Short-Term Memory (LSTM) networks to predict galactic cosmic-ray spectra on a one-day-ahead basis by leveraging historical solar activity data, overcoming limitations inherent in traditional transport models. By flexibly incorporating multiple solar parameters, such as the heliospheric magnetic field, solar wind speed, and sunspot numbers, our model achieves accurate short-term and long-term predictions of cosmic-ray flux. The addition of historical cosmic-ray flux data significantly enhances prediction accuracy, allowing the model to capture complex dependencies between past and future flux variations. Additionally, the model reliably predicts full cosmic-ray spectra for different particle species, enhancing its utility for comprehensive space weather forecasting. Our approach offers a scalable, data-driven alternative to traditional physics-based methods, ensuring robust daily and long-term forecasts. This work opens avenues for advanced models that can integrate broader observational data, with significant implications for space weather monitoring and mission planning.

The availability of reliable, high-resolution climate and weather data is important to inform long-term decisions on climate adaptation and mitigation and to guide rapid responses to extreme events. Forecasting models are limited by computational costs and, therefore, often generate coarse-resolution predictions. Statistical downscaling, including super-resolution methods from deep learning, can provide an efficient method of upsampling low-resolution data. However, despite achieving visually compelling results in some cases, such models frequently violate conservation laws when predicting physical variables. In order to conserve physical quantities, here we introduce methods that guarantee statistical constraints are satisfied by a deep learning downscaling model, while also improving their performance according to traditional metrics. We compare different constraining approaches and demonstrate their applicability across different neural architectures as well as a variety of climate and weather data sets. Besides enabling faster and more accurate climate predictions through downscaling, we also show that our novel methodologies can improve super-resolution for satellite data and natural images data sets.

We develop a multi-step workflow for the discovery of conventional superconductors, starting with a Bardeen Cooper Schrieffer inspired pre-screening of 1736 materials with high Debye temperature and electronic density of states. Next, we perform electron-phonon coupling calculations for 1058 of them to establish a large and systematic database of BCS superconducting properties. Using the McMillan-Allen-Dynes formula, we identify 105 dynamically stable materials with transition temperatures, Tc>5 K. Additionally, we analyze trends in our dataset and individual materials including MoN, VC, VTe, KB6, Ru3NbC, V3Pt, ScN, LaN2, RuO2, and TaC. We demonstrate that deep-learning(DL) models can predict superconductor properties faster than direct first principles computations. Notably, we find that by predicting the Eliashberg function as an intermediate quantity, we can improve model performance versus a direct DL prediction of Tc. We apply the trained models on the crystallographic open database and pre-screen candidates for further DFT calculations.

Historical maps are invaluable for analyzing long-term changes in transportation and spatial development, offering a rich source of data for evolutionary studies. However, digitizing and classifying road networks from these maps is often expensive and time-consuming, limiting their widespread use. Recent advancements in deep learning have made automatic road extraction from historical maps feasible, yet these methods typically require large amounts of labeled training data. To address this challenge, we introduce a novel framework that integrates deep learning with geoinformation, computer-based painting, and image processing methodologies. This framework enables the extraction and classification of roads from historical maps using only road geometries without needing road class labels for training. The process begins with training of a binary segmentation model to extract road geometries, followed by morphological operations, skeletonization, vectorization, and filtering algorithms. Synthetic training data is then generated by a painting function that artificially re-paints road segments using predefined symbology for road classes. Using this synthetic data, a deep ensemble is trained to generate pixel-wise probabilities for road classes to mitigate distribution shift. These predictions are then discretized along the extracted road geometries. Subsequently, further processing is employed to classify entire roads, enabling the identification of potential changes in road classes and resulting in a labeled road class dataset. Our method achieved completeness and correctness scores of over 94% and 92%, respectively, for road class 2, the most prevalent class in the two Siegfried Map sheets from Switzerland used for testing. This research offers a powerful tool for urban planning and transportation decision-making by efficiently extracting and classifying roads from historical maps.

Graph-based deep learning methods have become popular tools to process collections of correlated time series. Differently from traditional multivariate forecasting methods, neural graph-based predictors take advantage of pairwise relationships by conditioning forecasts on a (possibly dynamic) graph spanning the time series collection. The conditioning can take the form of an architectural inductive bias on the neural forecasting architecture, resulting in a family of deep learning models called spatiotemporal graph neural networks. Such relational inductive biases enable the training of global forecasting models on large time-series collections, while at the same time localizing predictions w.r.t. each element in the set (i.e., graph nodes) by accounting for local correlations among them (i.e., graph edges). Indeed, recent theoretical and practical advances in graph neural networks and deep learning for time series forecasting make the adoption of such processing frameworks appealing and timely. However, most of the studies in the literature focus on proposing variations of existing neural architectures by taking advantage of modern deep learning practices, while foundational and methodological aspects have not been subject to systematic investigation. To fill the gap, this paper aims to introduce a comprehensive methodological framework that formalizes the forecasting problem and provides design principles for graph-based predictive models and methods to assess their performance. At the same time, together with an overview of the field, we provide design guidelines, recommendations, and best practices, as well as an in-depth discussion of open challenges and future research directions.

Designing robust systems for precise prediction of future prices of stocks has always been considered a very challenging research problem. Even more challenging is to build a system for constructing an optimum portfolio of stocks based on the forecasted future stock prices. We present a deep learning-based regression model built on a long-and-short-term memory network (LSTM) network that automatically scraps the web and extracts historical stock prices based on a stock's ticker name for a specified pair of start and end dates, and forecasts the future stock prices. We deploy the model on 75 significant stocks chosen from 15 critical sectors of the Indian stock market. For each of the stocks, the model is evaluated for its forecast accuracy. Moreover, the predicted values of the stock prices are used as the basis for investment decisions, and the returns on the investments are computed. Extensive results are presented on the performance of the model. The analysis of the results demonstrates the efficacy and effectiveness of the system and enables us to compare the profitability of the sectors from the point of view of the investors in the stock market.

In this research, I explore advanced deep learning methodologies to forecast the outcomes of the 2025 NCAA Division 1 Men's and Women's Basketball tournaments. Leveraging historical NCAA game data, I implement two sophisticated sequence-based models: Long Short-Term Memory (LSTM) and Transformer architectures. The predictive power of these models is augmented through comprehensive feature engineering, including team quality metrics derived from Generalized Linear Models (GLM), Elo ratings, seed differences, and aggregated box-score statistics. To evaluate the robustness and reliability of predictions, I train each model variant using both Binary Cross-Entropy (BCE) and Brier loss functions, providing insights into classification performance and probability calibration. My comparative analysis reveals that while the Transformer architecture optimized with BCE yields superior discriminative power (highest AUC of 0.8473), the LSTM model trained with Brier loss demonstrates superior probabilistic calibration (lowest Brier score of 0.1589). These findings underscore the importance of selecting appropriate model architectures and loss functions based on the specific requirements of forecasting tasks. The detailed analytical pipeline presented here serves as a reproducible framework for future predictive modeling tasks in sports analytics and beyond.

Finite Element Analysis (FEA) is a powerful but computationally intensive method for simulating physical phenomena. Recent advancements in machine learning have led to surrogate models capable of accelerating FEA. Yet there are still limitations in developing surrogates of transient FEA models that can simultaneously predict the solutions for both nodes and elements with applicability on both the 2D and 3D domains. Motivated by this research gap, this study proposes DeepFEA, a deep learning-based framework that leverages a multilayer Convolutional Long Short-Term Memory (ConvLSTM) network branching into two parallel convolutional neural networks to predict the solutions for both nodes and elements of FEA models. The proposed network is optimized using a novel adaptive learning algorithm, called Node-Element Loss Optimization (NELO). NELO minimizes the error occurring at both branches of the network enabling the prediction of solutions for transient FEA simulations. The experimental evaluation of DeepFEA is performed on three datasets in the context of structural mechanics, generated to serve as publicly available reference datasets. The results show that DeepFEA can achieve less than 3% normalized mean and root mean squared error for 2D and 3D simulation scenarios, and inference times that are two orders of magnitude faster than FEA. In contrast, relevant state-of-the-art methods face challenges with multi-dimensional output and dynamic input prediction. Furthermore, DeepFEA's robustness was demonstrated in a real-life biomedical scenario, confirming its suitability for accurate and efficient predictions of FEA simulations.

Precise breast cancer classification on histopathological images has the potential to greatly improve the diagnosis and patient outcome in oncology. The data imbalance problem largely stems from the inherent imbalance within medical image datasets, where certain tumor subtypes may appear much less frequently. This constitutes a considerable limitation in biased model predictions that can overlook critical but rare classes. In this work, we adopted EfficientNet, a state-of-the-art convolutional neural network (CNN) model that balances high accuracy with computational cost efficiency. To address data imbalance, we introduce an intensive data augmentation pipeline and cost-sensitive learning, improving representation and ensuring that the model does not overly favor majority classes. This approach provides the ability to learn effectively from rare tumor types, improving its robustness. Additionally, we fine-tuned the model using transfer learning, where weights in the beginning trained on a binary classification task were adopted to multi-class classification, improving the capability to detect complex patterns within the BreakHis dataset. Our results underscore significant improvements in the binary classification performance, achieving an exceptional recall increase for benign cases from 0.92 to 0.95, alongside an accuracy enhancement from 97.35 % to 98.23%. Our approach improved the performance of multi-class tasks from 91.27% with regular augmentation to 94.54% with intensive augmentation, reaching 95.04% with transfer learning. This framework demonstrated substantial gains in precision in the minority classes, such as Mucinous carcinoma and Papillary carcinoma, while maintaining high recall consistently across these critical subtypes, as further confirmed by confusion matrix analysis.

Deep Learning methods have seen a wide range of successful applications across different industries. Up until now, applications to physical simulations such as CFD (Computational Fluid Dynamics), have been limited to simple test-cases of minor industrial relevance. This paper demonstrates the development of a novel deep learning framework for real-time predictions of the impact of manufacturing and build variations on the overall performance of axial compressors in gas turbines, with a focus on tip clearance variations. The associated scatter in efficiency can significantly increase the CO2 emissions, thus being of great industrial and environmental relevance. The proposed C(NN)FD architecture achieves in real-time accuracy comparable to the CFD benchmark. Predicting the flow field and using it to calculate the corresponding overall performance renders the methodology generalisable, while filtering only relevant parts of the CFD solution makes the methodology scalable to industrial applications.

We study an emerging problem named "grasping the invisible" in robotic manipulation, in which a robot is tasked to grasp an initially invisible target object via a sequence of pushing and grasping actions. In this problem, pushes are needed to search for the target and rearrange cluttered objects around it to enable effective grasps. We propose to solve the problem by formulating a deep learning approach in a critic-policy format. The target-oriented motion critic, which maps both visual observations and target information to the expected future rewards of pushing and grasping motion primitives, is learned via deep Q-learning. We divide the problem into two subtasks, and two policies are proposed to tackle each of them, by combining the critic predictions and relevant domain knowledge. A Bayesian-based policy accounting for past action experience performs pushing to search for the target; once the target is found, a classifier-based policy coordinates target-oriented pushing and grasping to grasp the target in clutter. The motion critic and the classifier are trained in a self-supervised manner through robot-environment interactions. Our system achieves a 93% and 87% task success rate on each of the two subtasks in simulation and an 85% task success rate in real robot experiments on the whole problem, which outperforms several baselines by large margins. Supplementary material is available at https://sites.google.com/umn.edu/grasping-invisible.

Density Functional Theory (DFT) underpins much of modern computational chemistry and materials science. Yet, the reliability of DFT-derived predictions of experimentally measurable properties remains fundamentally limited by the need to approximate the unknown exchange-correlation (XC) functional. The traditional paradigm for improving accuracy has relied on increasingly elaborate hand-crafted functional forms. This approach has led to a longstanding trade-off between computational efficiency and accuracy, which remains insufficient for reliable predictive modelling of laboratory experiments. Here we introduce Skala, a deep learning-based XC functional that surpasses state-of-the-art hybrid functionals in accuracy across the main-group chemistry benchmark set GMTKN55 with an error of 2.8 kcal/mol, while retaining the lower computational cost characteristic of semi-local DFT. This demonstrated departure from the historical trade-off between accuracy and efficiency is enabled by learning non-local representations of electronic structure directly from data, bypassing the need for increasingly costly hand-engineered features. Leveraging an unprecedented volume of high-accuracy reference data from wavefunction-based methods, we establish that modern deep learning enables systematically improvable neural exchange-correlation models as training datasets expand, positioning first-principles simulations to become progressively more predictive.

Deep Neural Networks (DNNs) have demonstrated remarkable performance across various domains, including computer vision and natural language processing. However, they often struggle to accurately quantify the uncertainty of their predictions, limiting their broader adoption in critical real-world applications. Uncertainty Quantification (UQ) for Deep Learning seeks to address this challenge by providing methods to improve the reliability of uncertainty estimates. Although numerous techniques have been proposed, a unified tool offering a seamless workflow to evaluate and integrate these methods remains lacking. To bridge this gap, we introduce Torch-Uncertainty, a PyTorch and Lightning-based framework designed to streamline DNN training and evaluation with UQ techniques and metrics. In this paper, we outline the foundational principles of our library and present comprehensive experimental results that benchmark a diverse set of UQ methods across classification, segmentation, and regression tasks. Our library is available at https://github.com/ENSTA-U2IS-AI/Torch-Uncertainty

Bankart lesions, or anterior-inferior glenoid labral tears, are diagnostically challenging on standard MRIs due to their subtle imaging features-often necessitating invasive MRI arthrograms (MRAs). This study develops deep learning (DL) models to detect Bankart lesions on both standard MRIs and MRAs, aiming to improve diagnostic accuracy and reduce reliance on MRAs. We curated a dataset of 586 shoulder MRIs (335 standard, 251 MRAs) from 558 patients who underwent arthroscopy. Ground truth labels were derived from intraoperative findings, the gold standard for Bankart lesion diagnosis. Separate DL models for MRAs and standard MRIs were trained using the Swin Transformer architecture, pre-trained on a public knee MRI dataset. Predictions from sagittal, axial, and coronal views were ensembled to optimize performance. The models were evaluated on a 20% hold-out test set (117 MRIs: 46 MRAs, 71 standard MRIs). Bankart lesions were identified in 31.9% of MRAs and 8.6% of standard MRIs. The models achieved AUCs of 0.87 (86% accuracy, 83% sensitivity, 86% specificity) and 0.90 (85% accuracy, 82% sensitivity, 86% specificity) on standard MRIs and MRAs, respectively. These results match or surpass radiologist performance on our dataset and reported literature metrics. Notably, our model's performance on non-invasive standard MRIs matched or surpassed the radiologists interpreting MRAs. This study demonstrates the feasibility of using DL to address the diagnostic challenges posed by subtle pathologies like Bankart lesions. Our models demonstrate potential to improve diagnostic confidence, reduce reliance on invasive imaging, and enhance accessibility to care.

Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions pose significant challenges for accurately modeling arbitrary material candidates and forecasting their properties. We present MatterSim, a deep learning model actively learned from large-scale first-principles computations, for efficient atomistic simulations at first-principles level and accurate prediction of broad material properties across the periodic table, spanning temperatures from 0 to 5000 K and pressures up to 1000 GPa. Out-of-the-box, the model serves as a machine learning force field, and shows remarkable capabilities not only in predicting ground-state material structures and energetics, but also in simulating their behavior under realistic temperatures and pressures, signifying an up to ten-fold enhancement in precision compared to the prior best-in-class. This enables MatterSim to compute materials' lattice dynamics, mechanical and thermodynamic properties, and beyond, to an accuracy comparable with first-principles methods. Specifically, MatterSim predicts Gibbs free energies for a wide range of inorganic solids with near-first-principles accuracy and achieves a 15 meV/atom resolution for temperatures up to 1000K compared with experiments. This opens an opportunity to predict experimental phase diagrams of materials at minimal computational cost. Moreover, MatterSim also serves as a platform for continuous learning and customization by integrating domain-specific data. The model can be fine-tuned for atomistic simulations at a desired level of theory or for direct structure-to-property predictions, achieving high data efficiency with a reduction in data requirements by up to 97%.

Deep neural networks (DNNs) have been shown to perform well on exclusive, multi-class classification tasks. However, when different classes have similar visual features, it becomes challenging for human annotators to differentiate them. This scenario necessitates the use of composite class labels. In this paper, we propose a novel framework called Hyper-Evidential Neural Network (HENN) that explicitly models predictive uncertainty due to composite class labels in training data in the context of the belief theory called Subjective Logic (SL). By placing a grouped Dirichlet distribution on the class probabilities, we treat predictions of a neural network as parameters of hyper-subjective opinions and learn the network that collects both single and composite evidence leading to these hyper-opinions by a deterministic DNN from data. We introduce a new uncertainty type called vagueness originally designed for hyper-opinions in SL to quantify composite classification uncertainty for DNNs. Our results demonstrate that HENN outperforms its state-of-the-art counterparts based on four image datasets. The code and datasets are available at: https://github.com/Hugo101/HyperEvidentialNN.

Background: Pancreatic cancer is one of the most aggressive cancers, with poor survival rates. Endoscopic ultrasound (EUS) is a key diagnostic modality, but its effectiveness is constrained by operator subjectivity. This study evaluates a Vision Transformer-based deep learning segmentation model for pancreatic tumors. Methods: A segmentation model using the USFM framework with a Vision Transformer backbone was trained and validated with 17,367 EUS images (from two public datasets) in 5-fold cross-validation. The model was tested on an independent dataset of 350 EUS images from another public dataset, manually segmented by radiologists. Preprocessing included grayscale conversion, cropping, and resizing to 512x512 pixels. Metrics included Dice similarity coefficient (DSC), intersection over union (IoU), sensitivity, specificity, and accuracy. Results: In 5-fold cross-validation, the model achieved a mean DSC of 0.651 +/- 0.738, IoU of 0.579 +/- 0.658, sensitivity of 69.8%, specificity of 98.8%, and accuracy of 97.5%. For the external validation set, the model achieved a DSC of 0.657 (95% CI: 0.634-0.769), IoU of 0.614 (95% CI: 0.590-0.689), sensitivity of 71.8%, and specificity of 97.7%. Results were consistent, but 9.7% of cases exhibited erroneous multiple predictions. Conclusions: The Vision Transformer-based model demonstrated strong performance for pancreatic tumor segmentation in EUS images. However, dataset heterogeneity and limited external validation highlight the need for further refinement, standardization, and prospective studies.

Breast cancer is one of the leading causes of death across the world in women. Early diagnosis of this type of cancer is critical for treatment and patient care. Computer-aided detection (CAD) systems using convolutional neural networks (CNN) could assist in the classification of abnormalities. In this study, we proposed an ensemble deep learning-based approach for automatic binary classification of breast histology images. The proposed ensemble model adapts three pre-trained CNNs, namely VGG19, MobileNet, and DenseNet. The ensemble model is used for the feature representation and extraction steps. The extracted features are then fed into a multi-layer perceptron classifier to carry out the classification task. Various pre-processing and CNN tuning techniques such as stain-normalization, data augmentation, hyperparameter tuning, and fine-tuning are used to train the model. The proposed method is validated on four publicly available benchmark datasets, i.e., ICIAR, BreakHis, PatchCamelyon, and Bioimaging. The proposed multi-model ensemble method obtains better predictions than single classifiers and machine learning algorithms with accuracies of 98.13%, 95.00%, 94.64% and 83.10% for BreakHis, ICIAR, PatchCamelyon and Bioimaging datasets, respectively.

Time series data is a prevalent form of data found in various fields. It consists of a series of measurements taken over time. Forecasting is a crucial application of time series models, where future values are predicted based on historical data. Accurate forecasting is essential for making well-informed decisions across industries. When it comes to electric vehicles (EVs), precise predictions play a key role in planning infrastructure development, load balancing, and energy management. This study introduces a BI-LSTM embedding denoising autoencoder model (BDM) designed to address time series problems, focusing on short-term EV charging load prediction. The performance of the proposed model is evaluated by comparing it with benchmark models like Transformer, CNN, RNN, LSTM, and GRU. Based on the results of the study, the proposed model outperforms the benchmark models in four of the five-time steps, demonstrating its effectiveness for time series forecasting. This research makes a significant contribution to enhancing time series forecasting, thereby improving decision-making processes.

Biodiversity assessments are critically affected by the spatial scale at which species richness is measured. How species richness accumulates with sampling area depends on natural and anthropogenic processes whose effects can change depending on the spatial scale considered. These accumulation dynamics, described by the species-area relationship (SAR), are challenging to assess because most biodiversity surveys are restricted to sampling areas much smaller than the scales at which these processes operate. Here, we combine sampling theory and deep learning to predict local species richness within arbitrarily large sampling areas, enabling for the first time to estimate spatial differences in SARs. We demonstrate our approach by predicting vascular plant species richness across Europe and evaluate predictions against an independent dataset of plant community inventories. The resulting model, named deep SAR, delivers multi-scale species richness maps, improving coarse grain richness estimates by 32% compared to conventional methods, while delivering finer grain estimates. Additional to its predictive capabilities, we show how our deep SAR model can provide fundamental insights on the multi-scale effects of key biodiversity processes. The capacity of our approach to deliver comprehensive species richness estimates across the full spectrum of ecologically relevant scales is essential for robust biodiversity assessments and forecasts under global change.

The recently proposed Temporal Ensembling has achieved state-of-the-art results in several semi-supervised learning benchmarks. It maintains an exponential moving average of label predictions on each training example, and penalizes predictions that are inconsistent with this target. However, because the targets change only once per epoch, Temporal Ensembling becomes unwieldy when learning large datasets. To overcome this problem, we propose Mean Teacher, a method that averages model weights instead of label predictions. As an additional benefit, Mean Teacher improves test accuracy and enables training with fewer labels than Temporal Ensembling. Without changing the network architecture, Mean Teacher achieves an error rate of 4.35% on SVHN with 250 labels, outperforming Temporal Ensembling trained with 1000 labels. We also show that a good network architecture is crucial to performance. Combining Mean Teacher and Residual Networks, we improve the state of the art on CIFAR-10 with 4000 labels from 10.55% to 6.28%, and on ImageNet 2012 with 10% of the labels from 35.24% to 9.11%.

Accurate prediction of thermal runaway in lithium-ion batteries is essential for ensuring the safety, efficiency, and reliability of modern energy storage systems. Conventional data-driven approaches, such as Long Short-Term Memory (LSTM) networks, can capture complex temporal dependencies but often violate thermodynamic principles, resulting in physically inconsistent predictions. Conversely, physics-based thermal models provide interpretability but are computationally expensive and difficult to parameterize for real-time applications. To bridge this gap, this study proposes a Physics-Informed Long Short-Term Memory (PI-LSTM) framework that integrates governing heat transfer equations directly into the deep learning architecture through a physics-based regularization term in the loss function. The model leverages multi-feature input sequences, including state of charge, voltage, current, mechanical stress, and surface temperature, to forecast battery temperature evolution while enforcing thermal diffusion constraints. Extensive experiments conducted on thirteen lithium-ion battery datasets demonstrate that the proposed PI-LSTM achieves an 81.9% reduction in root mean square error (RMSE) and an 81.3% reduction in mean absolute error (MAE) compared to the standard LSTM baseline, while also outperforming CNN-LSTM and multilayer perceptron (MLP) models by wide margins. The inclusion of physical constraints enhances the model's generalization across diverse operating conditions and eliminates non-physical temperature oscillations. These results confirm that physics-informed deep learning offers a viable pathway toward interpretable, accurate, and real-time thermal management in next-generation battery systems.

High-pressure crystal structure prediction (CSP) underpins advances in condensed matter physics, planetary science, and materials discovery. Yet, most large atomistic models are trained on near-ambient, equilibrium data, leading to degraded stress accuracy at tens to hundreds of gigapascals and sparse coverage of pressure-stabilized stoichiometries and dense coordination motifs. Here, we introduce OpenCSP, a machine learning framework for CSP tasks spanning ambient to high-pressure conditions. This framework comprises an open-source pressure-resolved dataset alongside a suite of publicly available atomistic models that are jointly optimized for accuracy in energy, force, and stress predictions. The dataset is constructed via randomized high-pressure sampling and iteratively refined through an uncertainty-guided concurrent learning strategy, which enriches underrepresented compression regimes while suppressing redundant DFT labeling. Despite employing a training corpus one to two orders of magnitude smaller than those of leading large models, OpenCSP achieves comparable or superior performance in high-pressure enthalpy ranking and stability prediction. Across benchmark CSP tasks spanning a wide pressure window, our models match or surpass MACE-MPA-0, MatterSim v1 5M, and GRACE-2L-OAM, with the largest gains observed at elevated pressures. These results demonstrate that targeted, pressure-aware data acquisition coupled with scalable architectures enables data-efficient, high-fidelity CSP, paving the way for autonomous materials discovery under ambient and extreme conditions.

Analyzing both temporal and spatial patterns for an accurate forecasting model for financial time series forecasting is a challenge due to the complex nature of temporal-spatial dynamics: time series from different locations often have distinct patterns; and for the same time series, patterns may vary as time goes by. Inspired by the successful applications of deep learning, we propose a new model to resolve the issues of forecasting household leverage in China. Our solution consists of multiple RNN-based layers and an attention layer: each RNN-based layer automatically learns the temporal pattern of a specific series with multivariate exogenous series, and then the attention layer learns the spatial correlative weight and obtains the global representations simultaneously. The results show that the new approach can capture the temporal-spatial dynamics of household leverage well and get more accurate and solid predictive results. More, the simulation also studies show that clustering and choosing correlative series are necessary to obtain accurate forecasting results.

Deep learning based medical image classifiers have shown remarkable prowess in various application areas like ophthalmology, dermatology, pathology, and radiology. However, the acceptance of these Computer-Aided Diagnosis (CAD) systems in real clinical setups is severely limited primarily because their decision-making process remains largely obscure. This work aims at elucidating a deep learning based medical image classifier by verifying that the model learns and utilizes similar disease-related concepts as described and employed by dermatologists. We used a well-trained and high performing neural network developed by REasoning for COmplex Data (RECOD) Lab for classification of three skin tumours, i.e. Melanocytic Naevi, Melanoma and Seborrheic Keratosis and performed a detailed analysis on its latent space. Two well established and publicly available skin disease datasets, PH2 and derm7pt, are used for experimentation. Human understandable concepts are mapped to RECOD image classification model with the help of Concept Activation Vectors (CAVs), introducing a novel training and significance testing paradigm for CAVs. Our results on an independent evaluation set clearly shows that the classifier learns and encodes human understandable concepts in its latent representation. Additionally, TCAV scores (Testing with CAVs) suggest that the neural network indeed makes use of disease-related concepts in the correct way when making predictions. We anticipate that this work can not only increase confidence of medical practitioners on CAD but also serve as a stepping stone for further development of CAV-based neural network interpretation methods.

The results of chest X-ray (CXR) analysis of 2D images to get the statistically reliable predictions (availability of tuberculosis) by computer-aided diagnosis (CADx) on the basis of deep learning are presented. They demonstrate the efficiency of lung segmentation, lossless and lossy data augmentation for CADx of tuberculosis by deep convolutional neural network (CNN) applied to the small and not well-balanced dataset even. CNN demonstrates ability to train (despite overfitting) on the pre-processed dataset obtained after lung segmentation in contrast to the original not-segmented dataset. Lossless data augmentation of the segmented dataset leads to the lowest validation loss (without overfitting) and nearly the same accuracy (within the limits of standard deviation) in comparison to the original and other pre-processed datasets after lossy data augmentation. The additional limited lossy data augmentation results in the lower validation loss, but with a decrease of the validation accuracy. In conclusion, besides the more complex deep CNNs and bigger datasets, the better progress of CADx for the small and not well-balanced datasets even could be obtained by better segmentation, data augmentation, dataset stratification, and exclusion of non-evident outliers.

Fine-tuned large language models (LLMs) often exhibit overconfidence, particularly when trained on small datasets, resulting in poor calibration and inaccurate uncertainty estimates. Evidential Deep Learning (EDL), an uncertainty-aware approach, enables uncertainty estimation in a single forward pass, making it a promising method for calibrating fine-tuned LLMs. However, despite its computational efficiency, EDL is prone to overfitting, as its training objective can result in overly concentrated probability distributions. To mitigate this, we propose regularizing EDL by incorporating an information bottleneck (IB). Our approach IB-EDL suppresses spurious information in the evidence generated by the model and encourages truly predictive information to influence both the predictions and uncertainty estimates. Extensive experiments across various fine-tuned LLMs and tasks demonstrate that IB-EDL outperforms both existing EDL and non-EDL approaches. By improving the trustworthiness of LLMs, IB-EDL facilitates their broader adoption in domains requiring high levels of confidence calibration. Code is available at https://github.com/sandylaker/ib-edl.

Data-based and learning-based sound source localization (SSL) has shown promising results in challenging conditions, and is commonly set as a classification or a regression problem. Regression-based approaches have certain advantages over classification-based, such as continuous direction-of-arrival estimation of static and moving sources. However, multi-source scenarios require multiple regressors without a clear training strategy up-to-date, that does not rely on auxiliary information such as simultaneous sound classification. We investigate end-to-end training of such methods with a technique recently proposed for video object detectors, adapted to the SSL setting. A differentiable network is constructed that can be plugged to the output of the localizer to solve the optimal assignment between predictions and references, optimizing directly the popular CLEAR-MOT tracking metrics. Results indicate large improvements over directly optimizing mean squared errors, in terms of localization error, detection metrics, and tracking capabilities.

Although deep neural networks hold the state-of-the-art in several remote sensing tasks, their black-box operation hinders the understanding of their decisions, concealing any bias and other shortcomings in datasets and model performance. To this end, we have applied explainable artificial intelligence (XAI) methods in remote sensing multi-label classification tasks towards producing human-interpretable explanations and improve transparency. In particular, we utilized and trained deep learning models with state-of-the-art performance in the benchmark BigEarthNet and SEN12MS datasets. Ten XAI methods were employed towards understanding and interpreting models' predictions, along with quantitative metrics to assess and compare their performance. Numerous experiments were performed to assess the overall performance of XAI methods for straightforward prediction cases, competing multiple labels, as well as misclassification cases. According to our findings, Occlusion, Grad-CAM and Lime were the most interpretable and reliable XAI methods. However, none delivers high-resolution outputs, while apart from Grad-CAM, both Lime and Occlusion are computationally expensive. We also highlight different aspects of XAI performance and elaborate with insights on black-box decisions in order to improve transparency, understand their behavior and reveal, as well, datasets' particularities.

Using a large-scale Deep Learning approach applied to a high-frequency database containing billions of electronic market quotes and transactions for US equities, we uncover nonparametric evidence for the existence of a universal and stationary price formation mechanism relating the dynamics of supply and demand for a stock, as revealed through the order book, to subsequent variations in its market price. We assess the model by testing its out-of-sample predictions for the direction of price moves given the history of price and order flow, across a wide range of stocks and time periods. The universal price formation model is shown to exhibit a remarkably stable out-of-sample prediction accuracy across time, for a wide range of stocks from different sectors. Interestingly, these results also hold for stocks which are not part of the training sample, showing that the relations captured by the model are universal and not asset-specific. The universal model --- trained on data from all stocks --- outperforms, in terms of out-of-sample prediction accuracy, asset-specific linear and nonlinear models trained on time series of any given stock, showing that the universal nature of price formation weighs in favour of pooling together financial data from various stocks, rather than designing asset- or sector-specific models as commonly done. Standard data normalizations based on volatility, price level or average spread, or partitioning the training data into sectors or categories such as large/small tick stocks, do not improve training results. On the other hand, inclusion of price and order flow history over many past observations is shown to improve forecasting performance, showing evidence of path-dependence in price dynamics.

The goal of predictive data attribution is to estimate how adding or removing a given set of training datapoints will affect model predictions. In convex settings, this goal is straightforward (i.e., via the infinitesimal jackknife). In large-scale (non-convex) settings, however, existing methods are far less successful -- current methods' estimates often only weakly correlate with ground truth. In this work, we present a new data attribution method (MAGIC) that combines classical methods and recent advances in metadifferentiation to (nearly) optimally estimate the effect of adding or removing training data on model predictions.

Recent advances in deep learning have driven rapid progress in time series forecasting, yet many state-of-the-art models continue to struggle with robust performance in real-world applications, even when they achieve strong results on standard benchmark datasets. This persistent gap can be attributed to the black-box nature of deep learning architectures and the inherent limitations of current evaluation frameworks, which frequently lack the capacity to provide clear, quantitative insights into the specific strengths and weaknesses of different models, thereby complicating the selection of appropriate models for particular forecasting scenarios. To address these issues, we propose a synthetic data-driven evaluation paradigm, SynTSBench, that systematically assesses fundamental modeling capabilities of time series forecasting models through programmable feature configuration. Our framework isolates confounding factors and establishes an interpretable evaluation system with three core analytical dimensions: (1) temporal feature decomposition and capability mapping, which enables systematic evaluation of model capacities to learn specific pattern types; (2) robustness analysis under data irregularities, which quantifies noise tolerance thresholds and anomaly recovery capabilities; and (3) theoretical optimum benchmarking, which establishes performance boundaries for each pattern type-enabling direct comparison between model predictions and mathematical optima. Our experiments show that current deep learning models do not universally approach optimal baselines across all types of temporal features.The code is available at https://github.com/TanQitai/SynTSBench

Current approaches to chemical map generation from hyperspectral images are based on models such as partial least squares (PLS) regression, generating pixel-wise predictions that do not consider spatial context and suffer from a high degree of noise. This study proposes an end-to-end deep learning approach using a modified version of U-Net and a custom loss function to directly obtain chemical maps from hyperspectral images, skipping all intermediate steps required for traditional pixel-wise analysis. We compare the U-Net with the traditional PLS regression on a real dataset of pork belly samples with associated mean fat reference values. The U-Net obtains a test set root mean squared error of between 9% and 13% lower than that of PLS regression on the task of mean fat prediction. At the same time, U-Net generates fine detail chemical maps where 99.91% of the variance is spatially correlated. Conversely, only 2.53% of the variance in the PLS-generated chemical maps is spatially correlated, indicating that each pixel-wise prediction is largely independent of neighboring pixels. Additionally, while the PLS-generated chemical maps contain predictions far beyond the physically possible range of 0-100%, U-Net learns to stay inside this range. Thus, the findings of this study indicate that U-Net is superior to PLS for chemical map generation.

Training data attribution (TDA) techniques find influential training data for the model's prediction on the test data of interest. They approximate the impact of down- or up-weighting a particular training sample. While conceptually useful, they are hardly applicable to deep models in practice, particularly because of their sensitivity to different model initialisation. In this paper, we introduce a Bayesian perspective on the TDA task, where the learned model is treated as a Bayesian posterior and the TDA estimates as random variables. From this novel viewpoint, we observe that the influence of an individual training sample is often overshadowed by the noise stemming from model initialisation and SGD batch composition. Based on this observation, we argue that TDA can only be reliably used for explaining deep model predictions that are consistently influenced by certain training data, independent of other noise factors. Our experiments demonstrate the rarity of such noise-independent training-test data pairs but confirm their existence. We recommend that future researchers and practitioners trust TDA estimates only in such cases. Further, we find a disagreement between ground truth and estimated TDA distributions and encourage future work to study this gap. Code is provided at https://github.com/ElisaNguyen/bayesian-tda.

In this work we present Ludwig, a flexible, extensible and easy to use toolbox which allows users to train deep learning models and use them for obtaining predictions without writing code. Ludwig implements a novel approach to deep learning model building based on two main abstractions: data types and declarative configuration files. The data type abstraction allows for easier code and sub-model reuse, and the standardized interfaces imposed by this abstraction allow for encapsulation and make the code easy to extend. Declarative model definition configuration files enable inexperienced users to obtain effective models and increase the productivity of expert users. Alongside these two innovations, Ludwig introduces a general modularized deep learning architecture called Encoder-Combiner-Decoder that can be instantiated to perform a vast amount of machine learning tasks. These innovations make it possible for engineers, scientists from other fields and, in general, a much broader audience to adopt deep learning models for their tasks, concretely helping in its democratization.

In this paper, we make the case that a scientific theory of deep learning is emerging. By this we mean a theory which characterizes important properties and statistics of the training process, hidden representations, final weights, and performance of neural networks. We pull together major strands of ongoing research in deep learning theory and identify five growing bodies of work that point toward such a theory: (a) solvable idealized settings that provide intuition for learning dynamics in realistic systems; (b) tractable limits that reveal insights into fundamental learning phenomena; (c) simple mathematical laws that capture important macroscopic observables; (d) theories of hyperparameters that disentangle them from the rest of the training process, leaving simpler systems behind; and (e) universal behaviors shared across systems and settings which clarify which phenomena call for explanation. Taken together, these bodies of work share certain broad traits: they are concerned with the dynamics of the training process; they primarily seek to describe coarse aggregate statistics; and they emphasize falsifiable quantitative predictions. We argue that the emerging theory is best thought of as a mechanics of the learning process, and suggest the name learning mechanics. We discuss the relationship between this mechanics perspective and other approaches for building a theory of deep learning, including the statistical and information-theoretic perspectives. In particular, we anticipate a symbiotic relationship between learning mechanics and mechanistic interpretability. We also review and address common arguments that fundamental theory will not be possible or is not important. We conclude with a portrait of important open directions in learning mechanics and advice for beginners. We host further introductory materials, perspectives, and open questions at learningmechanics.pub.

This paper presents a groundbreaking self-improving interference management framework tailored for wireless communications, integrating deep learning with uncertainty quantification to enhance overall system performance. Our approach addresses the computational challenges inherent in traditional optimization-based algorithms by harnessing deep learning models to predict optimal interference management solutions. A significant breakthrough of our framework is its acknowledgment of the limitations inherent in data-driven models, particularly in scenarios not adequately represented by the training dataset. To overcome these challenges, we propose a method for uncertainty quantification, accompanied by a qualifying criterion, to assess the trustworthiness of model predictions. This framework strategically alternates between model-generated solutions and traditional algorithms, guided by a criterion that assesses the prediction credibility based on quantified uncertainties. Experimental results validate the framework's efficacy, demonstrating its superiority over traditional deep learning models, notably in scenarios underrepresented in the training dataset. This work marks a pioneering endeavor in harnessing self-improving deep learning for interference management, through the lens of uncertainty quantification.

We tackle the image reassembly problem with wide space between the fragments, in such a way that the patterns and colors continuity is mostly unusable. The spacing emulates the erosion of which the archaeological fragments suffer. We crop-square the fragments borders to compel our algorithm to learn from the content of the fragments. We also complicate the image reassembly by removing fragments and adding pieces from other sources. We use a two-step method to obtain the reassemblies: 1) a neural network predicts the positions of the fragments despite the gaps between them; 2) a graph that leads to the best reassemblies is made from these predictions. In this paper, we notably investigate the effect of branch-cut in the graph of reassemblies. We also provide a comparison with the literature, solve complex images reassemblies, explore at length the dataset, and propose a new metric that suits its specificities. Keywords: image reassembly, jigsaw puzzle, deep learning, graph, branch-cut, cultural heritage

This study presents the first investigation of pedestrian crash severity using the TabNet model, a novel tabular deep learning method exceptionally suited for analyzing the tabular data inherent in transportation safety research. Through the application of TabNet to a comprehensive dataset from Utah covering the years 2010 to 2022, we uncover intricate factors contributing to pedestrian crash severity. The TabNet model, capitalizing on its compatibility with structured data, demonstrates remarkable predictive accuracy, eclipsing that of traditional models. It identifies critical variables, such as pedestrian age, involvement in left or right turns, lighting conditions, and alcohol consumption, which significantly influence crash outcomes. The utilization of SHapley Additive exPlanations (SHAP) enhances our ability to interpret the TabNet model's predictions, ensuring transparency and understandability in our deep learning approach. The insights derived from our analysis provide a valuable compass for transportation safety engineers and policymakers, enabling the identification of pivotal factors that affect pedestrian crash severity. Such knowledge is instrumental in formulating precise, data-driven interventions aimed at bolstering pedestrian safety across diverse urban and rural settings.

Predictive maintenance (PdM) is increasingly pursued to reduce wind farm operation and maintenance costs by accurately predicting the remaining useful life (RUL) and strategically scheduling maintenance. However, the remoteness of wind farms often renders current methodologies ineffective, as they fail to provide a sufficiently reliable advance time window for maintenance planning, limiting PdM's practicality. This study introduces a novel deep learning (DL) methodology for future RUL forecasting. By employing a multi-parametric attention-based DL approach that bypasses feature engineering, thereby minimizing the risk of human error, two models: ForeNet-2d and ForeNet-3d are proposed. These models successfully forecast the RUL for seven multifaceted wind turbine (WT) failures with a 2-week forecast window. The most precise forecast deviated by only 10 minutes from the actual RUL, while the least accurate prediction deviated by 1.8 days, with most predictions being off by only a few hours. This methodology offers a substantial time frame to access remote WTs and perform necessary maintenance, thereby enabling the practical implementation of PdM.

PURPOSE: Subarachnoid hemorrhage (SAH) entails high morbidity and mortality rates. Convolutional neural networks (CNN), a form of deep learning, are capable of generating highly accurate predictions from imaging data. Our objective was to predict mortality in SAH patients by processing the initial CT scan on a CNN based algorithm. METHODS: Retrospective multicentric study of a consecutive cohort of patients with SAH between 2011-2022. Demographic, clinical and radiological variables were analyzed. Pre-processed baseline CT scan images were used as the input for training a CNN using AUCMEDI Framework. Our model's architecture leverages the DenseNet-121 structure, employing transfer learning principles. The output variable was mortality in the first three months. Performance of the model was evaluated by statistical parameters conventionally used in studies involving artificial intelligence methods. RESULTS: Images from 219 patients were processed, 175 for training and validation of the CNN and 44 for its evaluation. 52%(115/219) of patients were female, and the median age was 58(SD=13.06) years. 18.5%(39/219) were idiopathic SAH. Mortality rate was 28.5%(63/219). The model showed good accuracy at predicting mortality in SAH patients exclusively using the images of the initial CT scan (Accuracy=74%, F1=75% and AUC=82%). CONCLUSION: Modern image processing techniques based on AI and CNN make possible to predict mortality in SAH patients with high accuracy using CT scan images as the only input. These models might be optimized by including more data and patients resulting in better training, development and performance on tasks which are beyond the skills of conventional clinical knowledge.

Designing robust frameworks for precise prediction of future prices of stocks has always been considered a very challenging research problem. The advocates of the classical efficient market hypothesis affirm that it is impossible to accurately predict the future prices in an efficiently operating market due to the stochastic nature of the stock price variables. However, numerous propositions exist in the literature with varying degrees of sophistication and complexity that illustrate how algorithms and models can be designed for making efficient, accurate, and robust predictions of stock prices. We present a gamut of ten deep learning models of regression for precise and robust prediction of the future prices of the stock of a critical company in the auto sector of India. Using a very granular stock price collected at 5 minutes intervals, we train the models based on the records from 31st Dec, 2012 to 27th Dec, 2013. The testing of the models is done using records from 30th Dec, 2013 to 9th Jan 2015. We explain the design principles of the models and analyze the results of their performance based on accuracy in forecasting and speed of execution.

Deep learning has shown strong performance in musculoskeletal imaging, but prior work has largely targeted conditions where diagnosis is relatively straightforward. More challenging problems remain underexplored, such as detecting Bankart lesions (anterior-inferior glenoid labral tears) on standard MRIs. These lesions are difficult to diagnose due to subtle imaging features, often necessitating invasive MRI arthrograms (MRAs). We introduce ScopeMRI, the first publicly available, expert-annotated dataset for shoulder pathologies, and present a deep learning framework for Bankart lesion detection on both standard MRIs and MRAs. ScopeMRI contains shoulder MRIs from patients who underwent arthroscopy, providing ground-truth labels from intraoperative findings, the diagnostic gold standard. Separate models were trained for MRIs and MRAs using CNN- and transformer-based architectures, with predictions ensembled across multiple imaging planes. Our models achieved radiologist-level performance, with accuracy on standard MRIs surpassing radiologists interpreting MRAs. External validation on independent hospital data demonstrated initial generalizability across imaging protocols. By releasing ScopeMRI and a modular codebase for training and evaluation, we aim to accelerate research in musculoskeletal imaging and foster development of datasets and models that address clinically challenging diagnostic tasks.

Monitoring cow body weight is crucial to support farm management decisions due to its direct relationship with the growth, nutritional status, and health of dairy cows. Cow body weight is a repeated trait, however, the majority of previous body weight prediction research only used data collected at a single point in time. Furthermore, the utility of deep learning-based segmentation for body weight prediction using videos remains unanswered. Therefore, the objectives of this study were to predict cow body weight from repeatedly measured video data, to compare the performance of the thresholding and Mask R-CNN deep learning approaches, to evaluate the predictive ability of body weight regression models, and to promote open science in the animal science community by releasing the source code for video-based body weight prediction. A total of 40,405 depth images and depth map files were obtained from 10 lactating Holstein cows and 2 non-lactating Jersey cows. Three approaches were investigated to segment the cow's body from the background, including single thresholding, adaptive thresholding, and Mask R-CNN. Four image-derived biometric features, such as dorsal length, abdominal width, height, and volume, were estimated from the segmented images. On average, the Mask-RCNN approach combined with a linear mixed model resulted in the best prediction coefficient of determination and mean absolute percentage error of 0.98 and 2.03%, respectively, in the forecasting cross-validation. The Mask-RCNN approach was also the best in the leave-three-cows-out cross-validation. The prediction coefficients of determination and mean absolute percentage error of the Mask-RCNN coupled with the linear mixed model were 0.90 and 4.70%, respectively. Our results suggest that deep learning-based segmentation improves the prediction performance of cow body weight from longitudinal depth video data.

Machine learning (ML) and deep learning (DL) techniques have gained significant attention as reduced order models (ROMs) to computationally expensive structural analysis methods, such as finite element analysis (FEA). Graph neural network (GNN) is a particular type of neural network which processes data that can be represented as graphs. This allows for efficient representation of complex geometries that can change during conceptual design of a structure or a product. In this study, we propose a novel graph embedding technique for efficient representation of 3D stiffened panels by considering separate plate domains as vertices. This approach is considered using Graph Sampling and Aggregation (GraphSAGE) to predict stress distributions in stiffened panels with varying geometries. A comparison between a finite-element-vertex graph representation is conducted to demonstrate the effectiveness of the proposed approach. A comprehensive parametric study is performed to examine the effect of structural geometry on the prediction performance. Our results demonstrate the immense potential of graph neural networks with the proposed graph embedding method as robust reduced-order models for 3D structures.

Understanding how the predictions of deep learning models are formed during the training process is crucial to improve model performance and fix model defects, especially when we need to investigate nontrivial training strategies such as active learning, and track the root cause of unexpected training results such as performance degeneration. In this work, we propose a time-travelling visual solution DeepVisualInsight (DVI), aiming to manifest the spatio-temporal causality while training a deep learning image classifier. The spatio-temporal causality demonstrates how the gradient-descent algorithm and various training data sampling techniques can influence and reshape the layout of learnt input representation and the classification boundaries in consecutive epochs. Such causality allows us to observe and analyze the whole learning process in the visible low dimensional space. Technically, we propose four spatial and temporal properties and design our visualization solution to satisfy them. These properties preserve the most important information when inverse-)projecting input samples between the visible low-dimensional and the invisible high-dimensional space, for causal analyses. Our extensive experiments show that, comparing to baseline approaches, we achieve the best visualization performance regarding the spatial/temporal properties and visualization efficiency. Moreover, our case study shows that our visual solution can well reflect the characteristics of various training scenarios, showing good potential of DVI as a debugging tool for analyzing deep learning training processes.

In the Venture Capital(VC) industry, predicting the success of startups is challenging due to limited financial data and the need for subjective revenue forecasts. Previous methods based on time series analysis or deep learning often fall short as they fail to incorporate crucial inter-company relationships such as competition and collaboration. Regarding the issues, we propose a novel approach using GrahphRAG augmented time series model. With GraphRAG, time series predictive methods are enhanced by integrating these vital relationships into the analysis framework, allowing for a more dynamic understanding of the startup ecosystem in venture capital. Our experimental results demonstrate that our model significantly outperforms previous models in startup success predictions. To the best of our knowledge, our work is the first application work of GraphRAG.

Visual environments are structured, consisting of distinct objects or entities. These entities have properties -- both visible and latent -- that determine the manner in which they interact with one another. To partition images into entities, deep-learning researchers have proposed structural inductive biases such as slot-based architectures. To model interactions among entities, equivariant graph neural nets (GNNs) are used, but these are not particularly well suited to the task for two reasons. First, GNNs do not predispose interactions to be sparse, as relationships among independent entities are likely to be. Second, GNNs do not factorize knowledge about interactions in an entity-conditional manner. As an alternative, we take inspiration from cognitive science and resurrect a classic approach, production systems, which consist of a set of rule templates that are applied by binding placeholder variables in the rules to specific entities. Rules are scored on their match to entities, and the best fitting rules are applied to update entity properties. In a series of experiments, we demonstrate that this architecture achieves a flexible, dynamic flow of control and serves to factorize entity-specific and rule-based information. This disentangling of knowledge achieves robust future-state prediction in rich visual environments, outperforming state-of-the-art methods using GNNs, and allows for the extrapolation from simple (few object) environments to more complex environments.

Today, the acquisition of various behavioral log data has enabled deeper understanding of customer preferences and future behaviors in the marketing field. In particular, multimodal deep learning has achieved highly accurate predictions by combining multiple types of data. Many of these studies utilize with feature fusion to construct multimodal models, which combines extracted representations from each modality. However, since feature fusion treats information from each modality equally, it is difficult to perform flexible analysis such as the attention mechanism that has been used extensively in recent years. Therefore, this study proposes a context-aware multimodal deep learning model that combines Bidirectional Encoder Representations from Transformers (BERT) and cross-attention Transformer, which dynamically changes the attention of deep-contextualized word representations based on background information such as consumer demographic and lifestyle variables. We conduct a comprehensive analysis and demonstrate the effectiveness of our model by comparing it with six reference models in three categories using behavioral logs stored on an online platform. In addition, we present an efficient multimodal learning method by comparing the learning efficiency depending on the optimizers and the prediction accuracy depending on the number of tokens in the text data.

Out-of-distribution (OOD) detection is crucial to modern deep learning applications by identifying and alerting about the OOD samples that should not be tested or used for making predictions. Current OOD detection methods have made significant progress when in-distribution (ID) and OOD samples are drawn from static distributions. However, this can be unrealistic when applied to real-world systems which often undergo continuous variations and shifts in ID and OOD distributions over time. Therefore, for an effective application in real-world systems, the development of OOD detection methods that can adapt to these dynamic and evolving distributions is essential. In this paper, we propose a novel and more realistic setting called continuously adaptive out-of-distribution (CAOOD) detection which targets on developing an OOD detection model that enables dynamic and quick adaptation to a new arriving distribution, with insufficient ID samples during deployment time. To address CAOOD, we develop meta OOD learning (MOL) by designing a learning-to-adapt diagram such that a good initialized OOD detection model is learned during the training process. In the testing process, MOL ensures OOD detection performance over shifting distributions by quickly adapting to new distributions with a few adaptations. Extensive experiments on several OOD benchmarks endorse the effectiveness of our method in preserving both ID classification accuracy and OOD detection performance on continuously shifting distributions.

Learning dynamics, which describes how the learning of specific training examples influences the model's predictions on other examples, gives us a powerful tool for understanding the behavior of deep learning systems. We study the learning dynamics of large language models during different types of finetuning, by analyzing the step-wise decomposition of how influence accumulates among different potential responses. Our framework allows a uniform interpretation of many interesting observations about the training of popular algorithms for both instruction tuning and preference tuning. In particular, we propose a hypothetical explanation of why specific types of hallucination are strengthened after finetuning, e.g., the model might use phrases or facts in the response for question B to answer question A, or the model might keep repeating similar simple phrases when generating responses. We also extend our framework and highlight a unique "squeezing effect" to explain a previously observed phenomenon in off-policy direct preference optimization (DPO), where running DPO for too long makes even the desired outputs less likely. This framework also provides insights into where the benefits of on-policy DPO and other variants come from. The analysis not only provides a novel perspective of understanding LLM's finetuning but also inspires a simple, effective method to improve alignment performance.

In industry deep learning application, our manually labeled data has a certain number of noisy data. To solve this problem and achieve more than 90 score in dev dataset, we present a simple method to find the noisy data and re-label the noisy data by human, given the model predictions as references in human labeling. In this paper, we illustrate our idea for a broad set of deep learning tasks, includes classification, sequence tagging, object detection, sequence generation, click-through rate prediction. The dev dataset evaluation results and human evaluation results verify our idea.

Precise crop yield predictions are of national importance for ensuring food security and sustainable agricultural practices. While AI-for-science approaches have exhibited promising achievements in solving many scientific problems such as drug discovery, precipitation nowcasting, etc., the development of deep learning models for predicting crop yields is constantly hindered by the lack of an open and large-scale deep learning-ready dataset with multiple modalities to accommodate sufficient information. To remedy this, we introduce the CropNet dataset, the first terabyte-sized, publicly available, and multi-modal dataset specifically targeting climate change-aware crop yield predictions for the contiguous United States (U.S.) continent at the county level. Our CropNet dataset is composed of three modalities of data, i.e., Sentinel-2 Imagery, WRF-HRRR Computed Dataset, and USDA Crop Dataset, for over 2200 U.S. counties spanning 6 years (2017-2022), expected to facilitate researchers in developing versatile deep learning models for timely and precisely predicting crop yields at the county-level, by accounting for the effects of both short-term growing season weather variations and long-term climate change on crop yields. Besides, we develop the CropNet package, offering three types of APIs, for facilitating researchers in downloading the CropNet data on the fly over the time and region of interest, and flexibly building their deep learning models for accurate crop yield predictions. Extensive experiments have been conducted on our CropNet dataset via employing various types of deep learning solutions, with the results validating the general applicability and the efficacy of the CropNet dataset in climate change-aware crop yield predictions.

Time series forecasting plays a crucial role in decision-making across various domains, but it presents significant challenges. Recent studies have explored image-driven approaches using computer vision models to address these challenges, often employing lineplots as the visual representation of time series data. In this paper, we propose a novel approach that uses time-frequency spectrograms as the visual representation of time series data. We introduce the use of a vision transformer for multimodal learning, showcasing the advantages of our approach across diverse datasets from different domains. To evaluate its effectiveness, we compare our method against statistical baselines (EMA and ARIMA), a state-of-the-art deep learning-based approach (DeepAR), other visual representations of time series data (lineplot images), and an ablation study on using only the time series as input. Our experiments demonstrate the benefits of utilizing spectrograms as a visual representation for time series data, along with the advantages of employing a vision transformer for simultaneous learning in both the time and frequency domains.

Understanding why a model makes a certain prediction can be as crucial as the prediction's accuracy in many applications. However, the highest accuracy for large modern datasets is often achieved by complex models that even experts struggle to interpret, such as ensemble or deep learning models, creating a tension between accuracy and interpretability. In response, various methods have recently been proposed to help users interpret the predictions of complex models, but it is often unclear how these methods are related and when one method is preferable over another. To address this problem, we present a unified framework for interpreting predictions, SHAP (SHapley Additive exPlanations). SHAP assigns each feature an importance value for a particular prediction. Its novel components include: (1) the identification of a new class of additive feature importance measures, and (2) theoretical results showing there is a unique solution in this class with a set of desirable properties. The new class unifies six existing methods, notable because several recent methods in the class lack the proposed desirable properties. Based on insights from this unification, we present new methods that show improved computational performance and/or better consistency with human intuition than previous approaches.

Segmentation of crop fields is essential for enhancing agricultural productivity, monitoring crop health, and promoting sustainable practices. Deep learning models adopted for this task must ensure accurate and reliable predictions to avoid economic losses and environmental impact. The newly proposed Kolmogorov-Arnold networks (KANs) offer promising advancements in the performance of neural networks. This paper analyzes the integration of KAN layers into the U-Net architecture (U-KAN) to segment crop fields using Sentinel-2 and Sentinel-1 satellite images and provides an analysis of the performance and explainability of these networks. Our findings indicate a 2\% improvement in IoU compared to the traditional full-convolutional U-Net model in fewer GFLOPs. Furthermore, gradient-based explanation techniques show that U-KAN predictions are highly plausible and that the network has a very high ability to focus on the boundaries of cultivated areas rather than on the areas themselves. The per-channel relevance analysis also reveals that some channels are irrelevant to this task.

Deep learning models have a risk of utilizing spurious clues to make predictions, such as recognizing actions based on the background scene. This issue can severely degrade the open-set action recognition performance when the testing samples have different scene distributions from the training samples. To mitigate this problem, we propose a novel method, called Scene-debiasing Open-set Action Recognition (SOAR), which features an adversarial scene reconstruction module and an adaptive adversarial scene classification module. The former prevents the decoder from reconstructing the video background given video features, and thus helps reduce the background information in feature learning. The latter aims to confuse scene type classification given video features, with a specific emphasis on the action foreground, and helps to learn scene-invariant information. In addition, we design an experiment to quantify the scene bias. The results indicate that the current open-set action recognizers are biased toward the scene, and our proposed SOAR method better mitigates such bias. Furthermore, our extensive experiments demonstrate that our method outperforms state-of-the-art methods, and the ablation studies confirm the effectiveness of our proposed modules.

Calibrating deep learning models to yield uncertainty-aware predictions is crucial as deep neural networks get increasingly deployed in safety-critical applications. While existing post-hoc calibration methods achieve impressive results on in-domain test datasets, they are limited by their inability to yield reliable uncertainty estimates in domain-shift and out-of-domain (OOD) scenarios. We aim to bridge this gap by proposing DAC, an accuracy-preserving as well as Density-Aware Calibration method based on k-nearest-neighbors (KNN). In contrast to existing post-hoc methods, we utilize hidden layers of classifiers as a source for uncertainty-related information and study their importance. We show that DAC is a generic method that can readily be combined with state-of-the-art post-hoc methods. DAC boosts the robustness of calibration performance in domain-shift and OOD, while maintaining excellent in-domain predictive uncertainty estimates. We demonstrate that DAC leads to consistently better calibration across a large number of model architectures, datasets, and metrics. Additionally, we show that DAC improves calibration substantially on recent large-scale neural networks pre-trained on vast amounts of data.

With the huge growth in e-commerce domain, product recommendations have become an increasing field of interest amongst e-commerce companies. One of the more difficult tasks in product recommendations is size and fit predictions. There are a lot of size related returns and refunds in e-fashion domain which causes inconvenience to the customers as well as costs the company. Thus having a good size and fit recommendation system, which can predict the correct sizes for the customers will not only reduce size related returns and refunds but also improve customer experience. Early works in this field used traditional machine learning approaches to estimate customer and product sizes from purchase history. These methods suffered from cold start problem due to huge sparsity in the customer-product data. More recently, people have used deep learning to address this problem by embedding customer and product features. But none of them incorporates valuable customer feedback present on product pages along with the customer and product features. We propose a novel approach which can use information from customer reviews along with customer and product features for size and fit predictions. We demonstrate the effectiveness of our approach compared to using just product and customer features on 4 datasets. Our method shows an improvement of 1.37% - 4.31% in F1 (macro) score over the baseline across the 4 different datasets.

CPU performance prediction, which involves forecasting the performance scores of a CPU based on its hardware characteristics during its operation, is a critical technology for computational system design and resource management in the big data era. However, this research field currently faces two significant challenges. First, collecting real-world data is challenging due to the wide variety of CPU products on the market and the highly specialized nature of relevant hardware characteristics. In the research process, this field lacks a standard dataset with unified hardware characteristics, wide data coverage, and comprehensive benchmarks. Second, existing methods based on hardware simulation models or machine learning exhibit notable shortcomings, such as lengthy simulation test cycles and low prediction accuracy. To bridge these gaps, we first collect, preprocess, and standardize historical data from the 4th Generation Intel Xeon Scalable Processors across multiple benchmark suites to create a new dataset, named PerfCastDB. Subsequently, we design a deep learning based model called Nova CPU Performance Predictor (NCPP) as the baseline for this new dataset. The NCPP network is designed based on group attention mechanism. It effectively quantifies the implicit relationships between hardware characteristics within and across groups and comprehensively models the impact of various hardware characteristics on CPU performance prediction. We conduct comparative experiments using the proposed PerfCastDB dataset. Compared to existing approaches, NCPP achieves superior evaluation results, demonstrating its effectiveness. Furthermore, we have open-sourced part of the dataset and the NCPP network code to facilitate subsequent research. The resources can be accessed at https://github.com/xiaoman-liu/NCPP.

Planet-scale photo geolocalization involves the intricate task of estimating the geographic location depicted in an image purely based on its visual features. While deep learning models, particularly convolutional neural networks (CNNs), have significantly advanced this field, understanding the reasoning behind their predictions remains challenging. In this paper, we present Combi-CAM, a novel method that enhances the explainability of CNN-based geolocalization models by combining gradient-weighted class activation maps obtained from several layers of the network architecture, rather than using only information from the deepest layer as is typically done. This approach provides a more detailed understanding of how different image features contribute to the model's decisions, offering deeper insights than the traditional approaches.

Accurate spatial-temporal traffic flow forecasting is crucial in aiding traffic managers in implementing control measures and assisting drivers in selecting optimal travel routes. Traditional deep-learning based methods for traffic flow forecasting typically rely on historical data to train their models, which are then used to make predictions on future data. However, the performance of the trained model usually degrades due to the temporal drift between the historical and future data. To make the model trained on historical data better adapt to future data in a fully online manner, this paper conducts the first study of the online test-time adaptation techniques for spatial-temporal traffic flow forecasting problems. To this end, we propose an Adaptive Double Correction by Series Decomposition (ADCSD) method, which first decomposes the output of the trained model into seasonal and trend-cyclical parts and then corrects them by two separate modules during the testing phase using the latest observed data entry by entry. In the proposed ADCSD method, instead of fine-tuning the whole trained model during the testing phase, a lite network is attached after the trained model, and only the lite network is fine-tuned in the testing process each time a data entry is observed. Moreover, to satisfy that different time series variables may have different levels of temporal drift, two adaptive vectors are adopted to provide different weights for different time series variables. Extensive experiments on four real-world traffic flow forecasting datasets demonstrate the effectiveness of the proposed ADCSD method. The code is available at https://github.com/Pengxin-Guo/ADCSD.

Long non-coding RNA, microRNA, and messenger RNA enable key regulations of various biological processes through a variety of diverse interaction mechanisms. Identifying the interactions and cross-talk between these heterogeneous RNA classes is essential in order to uncover the functional role of individual RNA transcripts, especially for unannotated and newly-discovered RNA sequences with no known interactions. Recently, sequence-based deep learning and network embedding methods are becoming promising approaches that can either predict RNA-RNA interactions from a sequence or infer missing interactions from patterns that may exist in the network topology. However, the majority of these methods have several limitations, eg, the inability to perform inductive predictions, to distinguish the directionality of interactions, or to integrate various sequence, interaction, and annotation biological datasets. We proposed a novel deep learning-based framework, rna2rna, which learns from RNA sequences to produce a low-dimensional embedding that preserves the proximities in both the interactions topology and the functional affinity topology. In this proposed embedding space, we have designated a two-part" source and target contexts" to capture the targeting and receptive fields of each RNA transcript, while encapsulating the heterogenous cross-talk interactions between lncRNAs and miRNAs. From experimental results, our method exhibits superior performance in AUPR rates compared to state-of-art approaches at predicting missing interactions in different RNA-RNA interaction databases and was shown to accurately perform link predictions to novel RNA sequences not seen at training time, even without any prior information. Additional results suggest that our proposed framework can capture a manifold for heterogeneous RNA sequences to discover novel functional annotations.

Providing high quality explanations for AI predictions based on machine learning is a challenging and complex task. To work well it requires, among other factors: selecting a proper level of generality/specificity of the explanation; considering assumptions about the familiarity of the explanation beneficiary with the AI task under consideration; referring to specific elements that have contributed to the decision; making use of additional knowledge (e.g. expert evidence) which might not be part of the prediction process; and providing evidence supporting negative hypothesis. Finally, the system needs to formulate the explanation in a clearly interpretable, and possibly convincing, way. Given these considerations, ANTIDOTE fosters an integrated vision of explainable AI, where low-level characteristics of the deep learning process are combined with higher level schemes proper of the human argumentation capacity. ANTIDOTE will exploit cross-disciplinary competences in deep learning and argumentation to support a broader and innovative view of explainable AI, where the need for high-quality explanations for clinical cases deliberation is critical. As a first result of the project, we publish the Antidote CasiMedicos dataset to facilitate research on explainable AI in general, and argumentation in the medical domain in particular.

With the advancement of deep learning technology, neural networks have demonstrated their excellent ability to provide accurate predictions in many tasks. However, a lack of consideration for neural network calibration will not gain trust from humans, even for high-accuracy models. In this regard, the gap between the confidence of the model's predictions and the actual correctness likelihood must be bridged to derive a well-calibrated model. In this paper, we introduce the Neural Clamping Toolkit, the first open-source framework designed to help developers employ state-of-the-art model-agnostic calibrated models. Furthermore, we provide animations and interactive sections in the demonstration to familiarize researchers with calibration in neural networks. A Colab tutorial on utilizing our toolkit is also introduced.

Pure time series forecasting tasks typically focus exclusively on numerical features; however, real-world financial decision-making demands the comparison and analysis of heterogeneous sources of information. Recent advances in deep learning and large scale language models (LLMs) have made significant strides in capturing sentiment and other qualitative signals, thereby enhancing the accuracy of financial time series predictions. Despite these advances, most existing datasets consist solely of price series and news text, are confined to a single market, and remain limited in scale. In this paper, we introduce FinMultiTime, the first large scale, multimodal financial time series dataset. FinMultiTime temporally aligns four distinct modalities financial news, structured financial tables, K-line technical charts, and stock price time series across both the S&P 500 and HS 300 universes. Covering 5,105 stocks from 2009 to 2025 in the United States and China, the dataset totals 112.6 GB and provides minute-level, daily, and quarterly resolutions, thus capturing short, medium, and long term market signals with high fidelity. Our experiments demonstrate that (1) scale and data quality markedly boost prediction accuracy; (2) multimodal fusion yields moderate gains in Transformer models; and (3) a fully reproducible pipeline enables seamless dataset updates.

Over the past decade, machine learning has revolutionized computers' ability to analyze text through flexible computational models. Due to their structural similarity to written language, transformer-based architectures have also shown promise as tools to make sense of a range of multi-variate sequences from protein-structures, music, electronic health records to weather-forecasts. We can also represent human lives in a way that shares this structural similarity to language. From one perspective, lives are simply sequences of events: People are born, visit the pediatrician, start school, move to a new location, get married, and so on. Here, we exploit this similarity to adapt innovations from natural language processing to examine the evolution and predictability of human lives based on detailed event sequences. We do this by drawing on arguably the most comprehensive registry data in existence, available for an entire nation of more than six million individuals across decades. Our data include information about life-events related to health, education, occupation, income, address, and working hours, recorded with day-to-day resolution. We create embeddings of life-events in a single vector space showing that this embedding space is robust and highly structured. Our models allow us to predict diverse outcomes ranging from early mortality to personality nuances, outperforming state-of-the-art models by a wide margin. Using methods for interpreting deep learning models, we probe the algorithm to understand the factors that enable our predictions. Our framework allows researchers to identify new potential mechanisms that impact life outcomes and associated possibilities for personalized interventions.

Stock market prediction has remained an extremely challenging problem for many decades owing to its inherent high volatility and low information noisy ratio. Existing solutions based on machine learning or deep learning demonstrate superior performance by employing a single model trained on the entire stock dataset to generate predictions across all types of stocks. However, due to the significant variations in stock styles and market trends, a single end-to-end model struggles to fully capture the differences in these stylized stock features, leading to relatively inaccurate predictions for all types of stocks. In this paper, we present MIGA, a novel Mixture of Expert with Group Aggregation framework designed to generate specialized predictions for stocks with different styles by dynamically switching between distinct style experts. To promote collaboration among different experts in MIGA, we propose a novel inner group attention architecture, enabling experts within the same group to share information and thereby enhancing the overall performance of all experts. As a result, MIGA significantly outperforms other end-to-end models on three Chinese Stock Index benchmarks including CSI300, CSI500, and CSI1000. Notably, MIGA-Conv reaches 24 % excess annual return on CSI300 benchmark, surpassing the previous state-of-the-art model by 8% absolute. Furthermore, we conduct a comprehensive analysis of mixture of experts for stock market prediction, providing valuable insights for future research.

Idiopathic pulmonary fibrosis (IPF) is a progressive disease that irreversibly transforms lung tissue into rigid fibrotic structures, leading to debilitating symptoms such as shortness of breath and chronic fatigue. The heterogeneity and complexity of this disease, particularly regarding its severity and progression rate, have made predicting its future course a complex and challenging task. Besides, traditional diagnostic methods based on clinical evaluations and imaging have limitations in capturing the disease's complexity. Using the Kaggle Pulmonary Fibrosis Progression dataset, which includes computed tomography images, and clinical information, the model predicts changes in forced vital capacity (FVC), a key progression indicator. Our method uses a proposed context-aware sequential-parallel hybrid transformer model and clinical information enrichment for its prediction. The proposed method achieved a Laplace Log-Likelihood score of -6.508, outperforming prior methods and demonstrating superior predictive capabilities. These results highlight the potential of advanced deep learning techniques to provide more accurate and timely predictions, offering a transformative approach to the diagnosis and management of IPF, with implications for improved patient outcomes and therapeutic advancements.

The growing complexity of machine learning and deep learning models has led to an increased reliance on opaque "black box" systems, making it difficult to understand the rationale behind predictions. This lack of transparency is particularly challenging in high-stakes applications where interpretability is as important as accuracy. Post-hoc explanation methods are commonly used to interpret these models, but they are seldom rigorously evaluated, raising concerns about their reliability. The Python package xai_evals addresses this by providing a comprehensive framework for generating, benchmarking, and evaluating explanation methods across both tabular and image data modalities. It integrates popular techniques like SHAP, LIME, Grad-CAM, Integrated Gradients (IG), and Backtrace, while supporting evaluation metrics such as faithfulness, sensitivity, and robustness. xai_evals enhances the interpretability of machine learning models, fostering transparency and trust in AI systems. The library is open-sourced at https://pypi.org/project/xai-evals/ .

Reliable probability estimates are critical in many machine learning applications, yet modern classifiers are often poorly calibrated. Post-hoc calibration provides a simple and widely used solution, but the large number of proposed methods, combined with small-scale and inconsistent evaluations, makes it difficult to determine which approaches are truly effective in practice. We introduce a large-scale, standardized benchmark for post-hoc calibration, covering nearly 2000 experiments across tabular and computer vision tasks, including binary, multiclass, and large-scale classification settings. Our benchmark aggregates predictions from a diverse set of classical models, modern deep learning architectures, and foundation models, and provides unified, reproducible implementations of dozens of calibration methods within a common evaluation framework. We argue that Post-Hoc Improvement (PHI) in proper scoring rules offers a principled alternative to traditional calibration error estimators for comparing post-hoc methods, capturing both calibration quality and potential degradation to the model's predictive performance. Using this framework, we conduct the most comprehensive empirical study of post-hoc calibration to date. Our results reveal consistent patterns across domains: smooth calibration functions outperform binning-based approaches, dedicated multiclass methods are essential in high-dimensional settings, and generic machine learning models are not competitive without calibration-specific design. To facilitate future research, we release all data, code, and evaluation tools, providing a plug-and-play benchmark for developing and comparing calibration methods.

Accurate estimation of uncertainty in deep learning is critical for deploying models in high-stakes domains such as medical diagnosis and autonomous decision-making, where overconfident predictions can lead to harmful outcomes. In practice, understanding the reason behind a model's uncertainty and the type of uncertainty it represents can support risk-aware decisions, enhance user trust, and guide additional data collection. However, many existing methods only address a single type of uncertainty or require modifications and retraining of the base model, making them difficult to adopt in real-world systems. We introduce CUPID (Comprehensive Uncertainty Plug-in estImation moDel), a general-purpose module that jointly estimates aleatoric and epistemic uncertainty without modifying or retraining the base model. CUPID can be flexibly inserted into any layer of a pretrained network. It models aleatoric uncertainty through a learned Bayesian identity mapping and captures epistemic uncertainty by analyzing the model's internal responses to structured perturbations. We evaluate CUPID across a range of tasks, including classification, regression, and out-of-distribution detection. The results show that it consistently delivers competitive performance while offering layer-wise insights into the origins of uncertainty. By making uncertainty estimation modular, interpretable, and model-agnostic, CUPID supports more transparent and trustworthy AI. Related code and data are available at https://github.com/a-Fomalhaut-a/CUPID.

Machine learning models, particularly deep neural networks, have demonstrated strong performance in classifying complex time series data. However, their black-box nature limits trust and adoption, especially in high-stakes domains such as healthcare. To address this challenge, we introduce UniCoMTE, a model-agnostic framework for generating counterfactual explanations for multivariate time series classifiers. The framework identifies temporal features that most heavily influence a model's prediction by modifying the input sample and assessing its impact on the model's prediction. UniCoMTE is compatible with a wide range of model architectures and operates directly on raw time series inputs. In this study, we evaluate UniCoMTE's explanations on a time series ECG classifier. We quantify explanation quality by comparing our explanations' comprehensibility to comprehensibility of established techniques (LIME and SHAP) and assessing their generalizability to similar samples. Furthermore, clinical utility is assessed through a questionnaire completed by medical experts who review counterfactual explanations presented alongside original ECG samples. Results show that our approach produces concise, stable, and human-aligned explanations that outperform existing methods in both clarity and applicability. By linking model predictions to meaningful signal patterns, the framework advances the interpretability of deep learning models for real-world time series applications.

The key idea of current deep learning methods for dense prediction is to apply a model on a regular patch centered on each pixel to make pixel-wise predictions. These methods are limited in the sense that the patches are determined by network architecture instead of learned from data. In this work, we propose the dense transformer networks, which can learn the shapes and sizes of patches from data. The dense transformer networks employ an encoder-decoder architecture, and a pair of dense transformer modules are inserted into each of the encoder and decoder paths. The novelty of this work is that we provide technical solutions for learning the shapes and sizes of patches from data and efficiently restoring the spatial correspondence required for dense prediction. The proposed dense transformer modules are differentiable, thus the entire network can be trained. We apply the proposed networks on natural and biological image segmentation tasks and show superior performance is achieved in comparison to baseline methods.

Despite the outstanding performance of deep learning models in clinical prediction tasks, explainability remains a significant challenge. Inspired by transformer architectures, we introduce the Temporal-Feature Cross Attention Mechanism (TFCAM), a novel deep learning framework designed to capture dynamic interactions among clinical features across time, enhancing both predictive accuracy and interpretability. In an experiment with 1,422 patients with Chronic Kidney Disease, predicting progression to End-Stage Renal Disease, TFCAM outperformed LSTM and RETAIN baselines, achieving an AUROC of 0.95 and an F1-score of 0.69. Beyond performance gains, TFCAM provides multi-level explainability by identifying critical temporal periods, ranking feature importance, and quantifying how features influence each other across time before affecting predictions. Our approach addresses the "black box" limitations of deep learning in healthcare, offering clinicians transparent insights into disease progression mechanisms while maintaining state-of-the-art predictive performance.

Accurate weather forecasts are important for disaster prevention, agricultural planning, etc. Traditional numerical weather prediction (NWP) methods offer physically interpretable high-accuracy predictions but are computationally expensive and fail to fully leverage rapidly growing historical data. In recent years, deep learning models have made significant progress in weather forecasting, but challenges remain, such as balancing global and regional high-resolution forecasts, excessive smoothing in extreme event predictions, and insufficient dynamic system modeling. To address these issues, this paper proposes a global-regional nested weather forecasting framework (OneForecast) based on graph neural networks. By combining a dynamic system perspective with multi-grid theory, we construct a multi-scale graph structure and densify the target region to capture local high-frequency features. We introduce an adaptive messaging mechanism, using dynamic gating units to deeply integrate node and edge features for more accurate extreme event forecasting. For high-resolution regional forecasts, we propose a neural nested grid method to mitigate boundary information loss. Experimental results show that OneForecast performs excellently across global to regional scales and short-term to long-term forecasts, especially in extreme event predictions. Codes link https://github.com/YuanGao-YG/OneForecast.

We approach the problem of improving robustness of deep learning algorithms in the presence of label noise. Building upon existing label correction and co-teaching methods, we propose a novel training procedure to mitigate the memorization of noisy labels, called CrossSplit, which uses a pair of neural networks trained on two disjoint parts of the labelled dataset. CrossSplit combines two main ingredients: (i) Cross-split label correction. The idea is that, since the model trained on one part of the data cannot memorize example-label pairs from the other part, the training labels presented to each network can be smoothly adjusted by using the predictions of its peer network; (ii) Cross-split semi-supervised training. A network trained on one part of the data also uses the unlabeled inputs of the other part. Extensive experiments on CIFAR-10, CIFAR-100, Tiny-ImageNet and mini-WebVision datasets demonstrate that our method can outperform the current state-of-the-art in a wide range of noise ratios.

We introduce NeuralProphet, a successor to Facebook Prophet, which set an industry standard for explainable, scalable, and user-friendly forecasting frameworks. With the proliferation of time series data, explainable forecasting remains a challenging task for business and operational decision making. Hybrid solutions are needed to bridge the gap between interpretable classical methods and scalable deep learning models. We view Prophet as a precursor to such a solution. However, Prophet lacks local context, which is essential for forecasting the near-term future and is challenging to extend due to its Stan backend. NeuralProphet is a hybrid forecasting framework based on PyTorch and trained with standard deep learning methods, making it easy for developers to extend the framework. Local context is introduced with auto-regression and covariate modules, which can be configured as classical linear regression or as Neural Networks. Otherwise, NeuralProphet retains the design philosophy of Prophet and provides the same basic model components. Our results demonstrate that NeuralProphet produces interpretable forecast components of equivalent or superior quality to Prophet on a set of generated time series. NeuralProphet outperforms Prophet on a diverse collection of real-world datasets. For short to medium-term forecasts, NeuralProphet improves forecast accuracy by 55 to 92 percent.

Activity cliff prediction is a critical task in drug discovery and material design. Existing computational methods are limited to handling single binding targets, which restricts the applicability of these prediction models. In this paper, we present the Multi-Grained Target Perception network (MTPNet) to incorporate the prior knowledge of interactions between the molecules and their target proteins. Specifically, MTPNet is a unified framework for activity cliff prediction, which consists of two components: Macro-level Target Semantic (MTS) guidance and Micro-level Pocket Semantic (MPS) guidance. By this way, MTPNet dynamically optimizes molecular representations through multi-grained protein semantic conditions. To our knowledge, it is the first time to employ the receptor proteins as guiding information to effectively capture critical interaction details. Extensive experiments on 30 representative activity cliff datasets demonstrate that MTPNet significantly outperforms previous approaches, achieving an average RMSE improvement of 18.95% on top of several mainstream GNN architectures. Overall, MTPNet internalizes interaction patterns through conditional deep learning to achieve unified predictions of activity cliffs, helping to accelerate compound optimization and design. Codes are available at: https://github.com/ZishanShu/MTPNet.

Influence estimation analyzes how changes to the training data can lead to different model predictions; this analysis can help us better understand these predictions, the models making those predictions, and the data sets they're trained on. However, most influence-estimation techniques are designed for deep learning models with continuous parameters. Gradient-boosted decision trees (GBDTs) are a powerful and widely-used class of models; however, these models are black boxes with opaque decision-making processes. In the pursuit of better understanding GBDT predictions and generally improving these models, we adapt recent and popular influence-estimation methods designed for deep learning models to GBDTs. Specifically, we adapt representer-point methods and TracIn, denoting our new methods TREX and BoostIn, respectively; source code is available at https://github.com/jjbrophy47/tree_influence. We compare these methods to LeafInfluence and other baselines using 5 different evaluation measures on 22 real-world data sets with 4 popular GBDT implementations. These experiments give us a comprehensive overview of how different approaches to influence estimation work in GBDT models. We find BoostIn is an efficient influence-estimation method for GBDTs that performs equally well or better than existing work while being four orders of magnitude faster. Our evaluation also suggests the gold-standard approach of leave-one-out (LOO) retraining consistently identifies the single-most influential training example but performs poorly at finding the most influential set of training examples for a given target prediction.

Deep learning foundation models are revolutionizing many facets of science by leveraging vast amounts of data to learn general-purpose representations that can be adapted to tackle diverse downstream tasks. Foundation models hold the promise to also transform our ability to model our planet and its subsystems by exploiting the vast expanse of Earth system data. Here we introduce Aurora, a large-scale foundation model of the atmosphere trained on over a million hours of diverse weather and climate data. Aurora leverages the strengths of the foundation modelling approach to produce operational forecasts for a wide variety of atmospheric prediction problems, including those with limited training data, heterogeneous variables, and extreme events. In under a minute, Aurora produces 5-day global air pollution predictions and 10-day high-resolution weather forecasts that outperform state-of-the-art classical simulation tools and the best specialized deep learning models. Taken together, these results indicate that foundation models can transform environmental forecasting.

The stock market offers a platform where people buy and sell shares of publicly listed companies. Generally, stock prices are quite volatile; hence predicting them is a daunting task. There is still much research going to develop more accuracy in stock price prediction. Portfolio construction refers to the allocation of different sector stocks optimally to achieve a maximum return by taking a minimum risk. A good portfolio can help investors earn maximum profit by taking a minimum risk. Beginning with Dow Jones Theory a lot of advancement has happened in the area of building efficient portfolios. In this project, we have tried to predict the future value of a few stocks from six important sectors of the Indian economy and also built a portfolio. As part of the project, our team has conducted a study of the performance of various Time series, machine learning, and deep learning models in stock price prediction on selected stocks from the chosen six important sectors of the economy. As part of building an efficient portfolio, we have studied multiple portfolio optimization theories beginning with the Modern Portfolio theory. We have built a minimum variance portfolio and optimal risk portfolio for all the six chosen sectors by using the daily stock prices over the past five years as training data and have also conducted back testing to check the performance of the portfolio. We look forward to continuing our study in the area of stock price prediction and asset allocation and consider this project as the first stepping stone.

During early optimization passes, compilers must make predictions for machine-dependent characteristics such as execution unit utilization, number of register spills, latency, throughput etc. to generate better code. Often a hand-written static/analytical hardware cost model is built into the compiler. However, the need for more sophisticated and varied predictions has become more pronounced with the development of deep learning compilers which need to optimize dataflow graphs. Such compilers usually employ a much higher level MLIR form as an IR representation before lowering to traditional LLVM-IR. A static/analytical cost model in such a scenario is cumbersome and error prone as the opcodes represent very high level algebraic/arithmetic operations. Hence, we develop a machine learning-based cost model for high-level MLIR which can predict different target variables of interest such as CPU/GPU/xPU utilization, instructions executed, register usage etc. By considering the incoming MLIR as a text input a la NLP models we can apply well-known techniques from modern NLP research to help predict hardware characteristics more accurately. We expect such precise ML-driven hardware cost models to guide our deep learning compiler in graph level optimizations around operator fusion, local memory allocation, kernel scheduling etc. as well as in many kernel-level optimizations such as loop interchange, LICM and unroll. We report early work-in -progress results of developing such models on high-level MLIR representing dataflow graphs emitted by Pytorch/Tensorflow-like frameworks as well as lower-level dialects like affine. We show that these models can provide reasonably good estimates with low error bounds for various hardware characteristics of interest and can be a go-to mechanism for hardware cost modelling in the future.

Smartphone clip-on microscopes turn everyday devices into low-cost, portable imaging systems that can even reveal fungal structures at the microscopic level, enabling mold inspection beyond unaided visual checks. In this paper, we introduce MobileMold, an open smartphone-based microscopy dataset for food mold detection and food classification. MobileMold contains 4,941 handheld microscopy images spanning 11 food types, 4 smartphones, 3 microscopes, and diverse real-world conditions. Beyond the dataset release, we establish baselines for (i) mold detection and (ii) food-type classification, including a multi-task setting that predicts both attributes. Across multiple pretrained deep learning architectures and augmentation strategies, we obtain near-ceiling performance (accuracy = 0.9954, F1 = 0.9954, MCC = 0.9907), validating the utility of our dataset for detecting food spoilage. To increase transparency, we complement our evaluation with saliency-based visual explanations highlighting mold regions associated with the model's predictions. MobileMold aims to contribute to research on accessible food-safety sensing, mobile imaging, and exploring the potential of smartphones enhanced with attachments.

The last few years have seen the development of numerous deep learning-based protein-ligand docking methods. They offer huge promise in terms of speed and accuracy. However, despite claims of state-of-the-art performance in terms of crystallographic root-mean-square deviation (RMSD), upon closer inspection, it has become apparent that they often produce physically implausible molecular structures. It is therefore not sufficient to evaluate these methods solely by RMSD to a native binding mode. It is vital, particularly for deep learning-based methods, that they are also evaluated on steric and energetic criteria. We present PoseBusters, a Python package that performs a series of standard quality checks using the well-established cheminformatics toolkit RDKit. Only methods that both pass these checks and predict native-like binding modes should be classed as having "state-of-the-art" performance. We use PoseBusters to compare five deep learning-based docking methods (DeepDock, DiffDock, EquiBind, TankBind, and Uni-Mol) and two well-established standard docking methods (AutoDock Vina and CCDC Gold) with and without an additional post-prediction energy minimisation step using a molecular mechanics force field. We show that both in terms of physical plausibility and the ability to generalise to examples that are distinct from the training data, no deep learning-based method yet outperforms classical docking tools. In addition, we find that molecular mechanics force fields contain docking-relevant physics missing from deep-learning methods. PoseBusters allows practitioners to assess docking and molecular generation methods and may inspire new inductive biases still required to improve deep learning-based methods, which will help drive the development of more accurate and more realistic predictions.

Building extraction aims to segment building pixels from remote sensing images and plays an essential role in many applications, such as city planning and urban dynamic monitoring. Over the past few years, deep learning methods with encoder-decoder architectures have achieved remarkable performance due to their powerful feature representation capability. Nevertheless, due to the varying scales and styles of buildings, conventional deep learning models always suffer from uncertain predictions and cannot accurately distinguish the complete footprints of the building from the complex distribution of ground objects, leading to a large degree of omission and commission. In this paper, we realize the importance of uncertain prediction and propose a novel and straightforward Uncertainty-Aware Network (UANet) to alleviate this problem. To verify the performance of our proposed UANet, we conduct extensive experiments on three public building datasets, including the WHU building dataset, the Massachusetts building dataset, and the Inria aerial image dataset. Results demonstrate that the proposed UANet outperforms other state-of-the-art algorithms by a large margin.

Air quality prediction and modelling plays a pivotal role in public health and environment management, for individuals and authorities to make informed decisions. Although traditional data-driven models have shown promise in this domain, their long-term prediction accuracy can be limited, especially in scenarios with sparse or incomplete data and they often rely on black-box deep learning structures that lack solid physical foundation leading to reduced transparency and interpretability in predictions. To address these limitations, this paper presents a novel approach named Physics guided Neural Network for Air Quality Prediction (AirPhyNet). Specifically, we leverage two well-established physics principles of air particle movement (diffusion and advection) by representing them as differential equation networks. Then, we utilize a graph structure to integrate physics knowledge into a neural network architecture and exploit latent representations to capture spatio-temporal relationships within the air quality data. Experiments on two real-world benchmark datasets demonstrate that AirPhyNet outperforms state-of-the-art models for different testing scenarios including different lead time (24h, 48h, 72h), sparse data and sudden change prediction, achieving reduction in prediction errors up to 10%. Moreover, a case study further validates that our model captures underlying physical processes of particle movement and generates accurate predictions with real physical meaning.

Face presentation attacks (PA), also known as spoofing attacks, pose a substantial threat to biometric systems that rely on facial recognition systems, such as access control systems, mobile payments, and identity verification systems. To mitigate the spoofing risk, several video-based methods have been presented in the literature that analyze facial motion in successive video frames. However, estimating the motion between adjacent frames is a challenging task and requires high computational cost. In this paper, we rephrase the face anti-spoofing task as a motion prediction problem and introduce a deep ensemble learning model with a frame skipping mechanism. In particular, the proposed frame skipping adopts a uniform sampling approach by dividing the original video into video clips of fixed size. By doing so, every nth frame of the clip is selected to ensure that the temporal patterns can easily be perceived during the training of three different recurrent neural networks (RNNs). Motivated by the performance of individual RNNs, a meta-model is developed to improve the overall detection performance by combining the prediction of individual RNNs. Extensive experiments were performed on four datasets, and state-of-the-art performance is reported on MSU-MFSD (3.12%), Replay-Attack (11.19%), and OULU-NPU (12.23%) databases by using half total error rates (HTERs) in the most challenging cross-dataset testing scenario.

Scientific applications increasingly demand real-time surrogate models that can capture the behavior of strongly coupled multiphysics systems driven by multiple input functions, such as in thermo-mechanical and electro-thermal processes. While neural operator frameworks, such as Deep Operator Networks (DeepONets), have shown considerable success in single-physics settings, their extension to multiphysics problems remains poorly understood. In particular, the challenge of learning nonlinear interactions between tightly coupled physical fields has received little systematic attention. This study addresses a foundational question: should the architectural design of a neural operator reflect the strength of physical coupling it aims to model? To answer this, we present the first comprehensive, architecture-aware evaluation of DeepONet variants across three regimes: single-physics, weakly coupled, and strongly coupled multiphysics systems. We consider a reaction-diffusion equation with dual spatial inputs, a nonlinear thermo-electrical problem with bidirectional coupling through temperature-dependent conductivity, and a viscoplastic thermo-mechanical model of steel solidification governed by transient phase-driven interactions. Two operator-learning frameworks, the classical DeepONet and its sequential GRU-based extension, S-DeepONet, are benchmarked using both single-branch and multi-branch (MIONet-style) architectures. Our results demonstrate that architectural alignment with physical coupling is crucial: single-branch networks significantly outperform multi-branch counterparts in strongly coupled settings, whereas multi-branch encodings offer advantages for decoupled or single-physics problems. Once trained, these surrogates achieve full-field predictions up to 1.8e4 times faster than high-fidelity finite-element solvers, without compromising solution accuracy.

Before deploying autonomous agents in the real world, we need to be confident they will perform safely in novel situations. Ideally, we would expose agents to a very wide range of situations during training, allowing them to learn about every possible danger, but this is often impractical. This paper investigates safety and generalization from a limited number of training environments in deep reinforcement learning (RL). We find RL algorithms can fail dangerously on unseen test environments even when performing perfectly on training environments. Firstly, in a gridworld setting, we show that catastrophes can be significantly reduced with simple modifications, including ensemble model averaging and the use of a blocking classifier. In the more challenging CoinRun environment we find similar methods do not significantly reduce catastrophes. However, we do find that the uncertainty information from the ensemble is useful for predicting whether a catastrophe will occur within a few steps and hence whether human intervention should be requested.

Plasticity, the ability of a neural network to quickly change its predictions in response to new information, is essential for the adaptability and robustness of deep reinforcement learning systems. Deep neural networks are known to lose plasticity over the course of training even in relatively simple learning problems, but the mechanisms driving this phenomenon are still poorly understood. This paper conducts a systematic empirical analysis into plasticity loss, with the goal of understanding the phenomenon mechanistically in order to guide the future development of targeted solutions. We find that loss of plasticity is deeply connected to changes in the curvature of the loss landscape, but that it typically occurs in the absence of saturated units or divergent gradient norms. Based on this insight, we identify a number of parameterization and optimization design choices which enable networks to better preserve plasticity over the course of training. We validate the utility of these findings in larger-scale learning problems by applying the best-performing intervention, layer normalization, to a deep RL agent trained on the Arcade Learning Environment.

Current deep learning methods are regarded as favorable if they empirically perform well on dedicated test sets. This mentality is seamlessly reflected in the resurfacing area of continual learning, where consecutively arriving data is investigated. The core challenge is framed as protecting previously acquired representations from being catastrophically forgotten. However, comparison of individual methods is nevertheless performed in isolation from the real world by monitoring accumulated benchmark test set performance. The closed world assumption remains predominant, i.e. models are evaluated on data that is guaranteed to originate from the same distribution as used for training. This poses a massive challenge as neural networks are well known to provide overconfident false predictions on unknown and corrupted instances. In this work we critically survey the literature and argue that notable lessons from open set recognition, identifying unknown examples outside of the observed set, and the adjacent field of active learning, querying data to maximize the expected performance gain, are frequently overlooked in the deep learning era. Hence, we propose a consolidated view to bridge continual learning, active learning and open set recognition in deep neural networks. Finally, the established synergies are supported empirically, showing joint improvement in alleviating catastrophic forgetting, querying data, selecting task orders, while exhibiting robust open world application.

Semi-supervised learning, i.e. jointly learning from labeled and unlabeled samples, is an active research topic due to its key role on relaxing human supervision. In the context of image classification, recent advances to learn from unlabeled samples are mainly focused on consistency regularization methods that encourage invariant predictions for different perturbations of unlabeled samples. We, conversely, propose to learn from unlabeled data by generating soft pseudo-labels using the network predictions. We show that a naive pseudo-labeling overfits to incorrect pseudo-labels due to the so-called confirmation bias and demonstrate that mixup augmentation and setting a minimum number of labeled samples per mini-batch are effective regularization techniques for reducing it. The proposed approach achieves state-of-the-art results in CIFAR-10/100, SVHN, and Mini-ImageNet despite being much simpler than other methods. These results demonstrate that pseudo-labeling alone can outperform consistency regularization methods, while the opposite was supposed in previous work. Source code is available at https://git.io/fjQsC.

Time-series forecasting is one of the most active research topics in artificial intelligence. Applications in real-world time series should consider two factors for achieving reliable predictions: modeling dynamic dependencies among multiple variables and adjusting the model's intrinsic hyperparameters. A still open gap in that literature is that statistical and ensemble learning approaches systematically present lower predictive performance than deep learning methods. They generally disregard the data sequence aspect entangled with multivariate data represented in more than one time series. Conversely, this work presents a novel neural network architecture for time-series forecasting that combines the power of graph evolution with deep recurrent learning on distinct data distributions; we named our method Recurrent Graph Evolution Neural Network (ReGENN). The idea is to infer multiple multivariate relationships between co-occurring time-series by assuming that the temporal data depends not only on inner variables and intra-temporal relationships (i.e., observations from itself) but also on outer variables and inter-temporal relationships (i.e., observations from other-selves). An extensive set of experiments was conducted comparing ReGENN with dozens of ensemble methods and classical statistical ones, showing sound improvement of up to 64.87% over the competing algorithms. Furthermore, we present an analysis of the intermediate weights arising from ReGENN, showing that by looking at inter and intra-temporal relationships simultaneously, time-series forecasting is majorly improved if paying attention to how multiple multivariate data synchronously evolve.

This study addresses the challenges of multi-label text classification. The difficulties arise from imbalanced data sets, varied text lengths, and numerous subjective feature labels. Existing solutions include traditional machine learning and deep neural networks for predictions. However, both approaches have their limitations. Traditional machine learning often overlooks the associations between words, while deep neural networks, despite their better classification performance, come with increased training complexity and time. This paper proposes a method utilizing the bag-of-words model approach based on the GloVe model and the CNN-BiLSTM network. The principle is to use the word vector matrix trained by the GloVe model as the input for the text embedding layer. Given that the GloVe model requires no further training, the neural network model can be trained more efficiently. The method achieves an accuracy rate of 87.26% on the test set and an F1 score of 0.8737, showcasing promising results.