Conditional inference trees (CIT) and conditional inference forests (CIF) reduce split-selection bias by testing features before choosing split thresholds, but repeated permutation tests and threshold searches can make these methods computationally expensive. We study CIT and CIF as top-$k$ feature-ranking methods for downstream prediction using real-data benchmarks, runtime ablations, and synthetic feature-recovery experiments. At a fixed node, if the features and permutation budget do not depend on the node responses, Bonferroni-corrected $+1$ Monte Carlo permutation $p$-values control nodewise rejection under the complete permutation null. CIF ranks 4th among 17 classification methods on 22 datasets and 3rd among 18 regression methods on 8 datasets. With Bonferroni correction held fixed, the CIF runtime ablations indicate that adaptive stopping and the number of thresholds searched have the largest measured effect on runtime: turning off adaptive stopping and using exact threshold search increase fitting time by 4.0--8.4$\times$ and 1.9--10.8$\times$, respectively, while downstream score changes are at most 0.011. Sparse high-$p$ simulations indicate that forest feature sampling can leave informative features out of many split decisions. Overall, the results support CIF as a top-$k$ feature-ranking method in the evaluated downstream prediction benchmarks.

We propose a scaling law that takes into account model size and training data while explicitly splitting the latter into training steps and batch size (called three-term law). Fitting the proposed law on a large set of training runs, we find that it correctly recovers the scaling of the optimal batch size. Moreover, because it makes use of training runs with suboptimal batch size, our proposed law can be robustly fit with a significantly smaller amount of training runs. We further show that the three-term law can be used to derive scaling laws for suboptimal batch sizes, and that it matches previous empirical findings related to the critical batch size.

Variational Autoencoders (VAEs) commonly assume a standard isotropic Gaussian prior over the latent space, an assumption that often fails to capture the true distribution of latent representations for complex datasets. This mismatch can limit reconstruction accuracy, reduce sample quality, and constrain the expressive power of the learned latent space. We propose the eXact-Prior Variational Autoencoder (X-VAE), a framework that replaces the conventional standard normal prior with a Gaussian prior derived from the latent representations of a pretrained autoencoder (AE). Specifically, the empirical mean and standard deviation of the AE latent codes are used to parameterize a data-adaptive prior that more closely reflects the underlying structure of the training data. During generation, X-VAE introduces a latent scaling factor that enables explicit control over the variance of the sampled latent vectors, providing a simple mechanism for balancing sample diversity and fidelity. This flexibility makes the proposed approach particularly well suited for applications such as industrial and engineering design, where generated solutions must satisfy strict structural or functional constraints while still permitting meaningful design exploration. We present the mathematical formulation of well-suited X-VAE, derive the corresponding KL divergence objective for the proposed prior, and evaluate the method on standard benchmark datasets. Experimental results demonstrate that X-VAE preserves reconstruction quality while producing latent representations that better align with the empirical data distribution, leading to improved controllability and more realistic generated samples.

Recent work has established a fundamental trilemma between Byzantine robustness, local differential privacy (LDP), and optimization error in distributed learning. We show that this trilemma does not universally extend to generalization error, but instead depends critically on the privacy regime. Specifically, in the high-noise regime (strong privacy), we prove that increasing privacy reduces the generalization error, i.e., there is no tension between robustness and privacy. In the low-noise regime (weaker privacy), however, the tension between robustness and privacy reappears and increasing privacy indeed degrades generalization. Our theory explains this surprising non-monotonic behavior of the generalization error via matching lower and upper bounds on the algorithmic stability of Byzantine-robust distributed learning under LDP constraints. We corroborate and further analyze these theoretical findings with empirical evaluations.

Aqueous solubility is a key property in early-stage drug discovery, but most predictive models merge physicochemical descriptors and molecular graph information into a single representation, obscuring whether a prediction is driven by global chemistry, molecular structure, or both. We present an additive deep-learning framework that keeps these two sources of information separate throughout training: physicochemical descriptors are encoded by a multilayer perceptron (the chemical branch) and molecular graph topology by a graph neural network (the structural branch), with the two outputs combined only at the prediction stage through an additive model with an optional multiplicative interaction. This design provides a direct decomposition of chemical and structural components that can be examined separately after training. Furthermore, pretraining on the larger AqSolDB dataset and fine-tuning on the smaller BigSolDB2 dataset substantially improve accuracy and reduce run-to-run variations, indicating generalizability of the learned features from the data-rich settings. We further interpret the fitted model using best linear projections of the branch outputs, molecule-level embedding summaries across solubility classes, and atom-level GNNExplainer masks aggregated over functional groups. These analyses show that the chemical branch aligns with familiar physicochemical descriptors, while the structural branch captures graph-topological and functional-group patterns associated with solubility. Across both datasets, the framework attains competitive predictive performance while making the distinct roles of chemical and structural information more transparent.

Protein engineering is a field primed for artificial intelligence research. Each protein is made up of amino acids; to optimize a protein function, researchers modify proteins by switching out one of 20 different amino acids for another. For a protein that is just 50 amino acids in length, this leads to approximately 1.13 10 potential combinations to test. This number of potential combinations, impossible to test in the lab, makes protein engineering an ideal challenge for AI. Modeling which of these combinations will give the best results is a perfect problem for the technology's massive computing power.

Visual prompting (VP) has emerged as a promising parameter-efficient fine-tuning approach for adapting pre-trained vision models to downstream tasks without modifying model parameters. Despite offering advantages like negligible computational overhead and compatibility with black-box models, conventional VP methods typically achieve lower accuracy than other adaptation approaches. Our analysis reveals two critical limitations: the restricted expressivity of simple additive transformation and a tendency toward overfitting when the parameter count increases. To address these challenges, we propose ACAVP (Affine, Color, and Additive Visual Prompting), which enhances VP's expressive power by introducing complementary transformation operations: affine transformation for creating task-specific prompt regions while preserving original image information, and color transformation for emphasizing task-relevant visual features. Additionally, we identify that overfitting is a critical issue in VP training and introduce TrivialAugment as an effective data augmentation, which not only benefits our approach but also significantly improves existing VP methods, with performance gains of up to 12 percentage points on certain datasets. This demonstrates that appropriate data augmentation is universally beneficial for VP training. Extensive experiments across twelve diverse image classification datasets with two different model architectures demonstrate that ACAVP achieves state-of-the-art accuracy among VP methods, surpasses linear probing in average accuracy, and exhibits superior robustness to distribution shifts, all while maintaining minimal computational overhead during inference. Our code is available at https://github.com/s-enmt/ACAVP.

Deep neural networks (DNNs) frequently fail to generalize to out-of-distribution (OOD) medical images because of variations in scanners and acquisition protocols. Retraining DNN models to address these distribution shifts is often impractical due to the high cost of acquiring and annotating new medical datasets. To address this, we introduce VarDeepPCA, a novel lightweight variational DNN framework designed to restore/refine degraded segmentation maps by leveraging intrinsic geometric priors. Unlike existing approaches that require target-domain data or extensive pre-training, our VarDeepPCA explicitly learns a distribution of valid anatomical geometries using only small in-distribution (ID) datasets. Theoretically, our novel variational learning framework leverages a reinterpretation of the softmax mapping to implicitly perform exact distribution modeling, thereby enabling computationally efficient, sampling-free learning and inference. This also enables VarDeepPCA to provide uncertainty estimates associated with its restored segmentation maps. We empirically validate our framework across 4 distinct clinical applications, using 14 publicly available datasets, involving segmentation of the myocardium, neuroretinal rim, prostate, and fetal head. Comparisons against 15 existing methods demonstrate that VarDeepPCA consistently restores segmentation maps produced by the existing methods on OOD data to (i) significantly improve anatomical plausibility of geometries and clinical utility of the segmentations, and (ii) significantly reduce errors, without needing any more training data than that used by existing methods.

Accurate energy demand forecasting is essential for the reliable operation and planning of modern sustainable energy systems. Spatial-temporal graph neural networks (STGNNs) have recently achieved strong performance in point forecasting by jointly modeling temporal dynamics and relational dependencies across interconnected energy nodes. However, in real-world energy systems, accurate point forecasts alone are insufficient, as operators also require reliable uncertainty estimates to support risk-aware decision-making, grid stability, and operational planning under uncertainty. Conformal prediction provides a principled and model-agnostic framework for uncertainty quantification with statistical coverage guarantees, making it particularly attractive for safety-critical energy applications. However, existing conformal prediction approaches often fail to fully capture the complex spatial-temporal structure of energy systems. To address these limitations, we propose STOIC (Spatial-Temporal Graph Conformal Prediction with In-Context Learning), a novel framework that integrates graph-based forecasting with the zero-shot calibration capabilities of tabular foundation models. STOIC first generates point forecasts using an STGNN and subsequently reformulates spatial-temporal residuals into a tabular representation suitable for in-context learning. Leveraging a tabular foundation model, STOIC calibrates prediction intervals without task-specific retraining, effectively capturing both sequential and relational dependencies. We evaluate STOIC on five diverse benchmarks, including synthetic simulations as well as real-world electricity and district heating networks. Across all datasets, STOIC consistently outperforms existing conformal prediction baselines, delivering more reliable and robust uncertainty estimates for complex graph-structured energy time series.

Conformal prediction and its variants, including the split conformal prediction, provide a distribution-free framework for uncertainty quantification by constructing prediction intervals or sets with finite-sample coverage guarantees. The statistical efficiency of these intervals depends critically on how the data are split into training and calibration samples. Despite its practical importance, a principled characterization of the training-calibration split that minimizes prediction interval length while maintaining coverage has remained largely unresolved. In this paper, we develop a theoretical framework for optimal data splitting in split conformal prediction. We first analyze the problem in a general setting and derive analytical characterizations of the length-optimal split ratio under both symmetric and asymmetric regimes. We then show how the general results specialize to several commonly used regression settings, including linear regression, nonparametric regression, and neural networks, thereby demonstrating the scope of the framework. We also describe a data-based method for selecting the optimal proportion. Our analysis clarifies how model-related features govern the optimal allocation of samples between training and calibration and provides principled guidance for constructing shorter prediction intervals. Experiments on both synthetic and real-world datasets demonstrate the applicability of the proposed methodology across a variety of practical scenarios.