This paper argues that the method of least squares has significant unfulfilled potential in modern machine learning, far beyond merely being a tool for fitting linear models. To release its potential, we derive custom gradients that transform the solver into a differentiable operator, like a neural network layer, enabling many diverse applications. Empirically, we demonstrate: (i) scalability by enforcing weight sparsity on a 50 million parameter model; (ii) imposing conservativeness constraints in score-based generative models; and (iii) hyperparameter tuning of Gaussian processes based on predictive performance. By doing this, our work represents the next iteration in developing differentiable linear-algebra tools and making them widely accessible to machine learning practitioners.

Large-scale vision-language models (VLMs) such as CLIP have gained popularity for their generalizable and expressive multimodal representations. By leveraging large-scale training data with diverse textual metadata, VLMs acquire open-vocabulary capabilities, solving tasks beyond their training scope. This paper investigates the temporal awareness of VLMs, assessing their ability to position visual content in time. We introduce TIME10k, a benchmark dataset of over 10,000 images with temporal ground truth, and evaluate the time-awareness of 37 VLMs by a novel methodology. Our investigation reveals that temporal information is structured along a low-dimensional, non-linear manifold in the VLM embedding space. Based on this insight, we propose methods to derive an explicit ``timeline'' representation from the embedding space. These representations model time and its chronological progression and thereby facilitate temporal reasoning tasks. Our timeline approaches achieve competitive to superior accuracy compared to a prompt-based baseline while being computationally efficient. All code and data are available at https://tekayanidham.github.io/timeline-page/.

AI methods are increasingly shaping pharmaceutical drug discovery. However, their translation to industrial applications remains limited due to their reliance on public datasets, lacking scale and diversity of proprietary pharmaceutical data. Federated learning (FL) offers a promising approach to integrate private data into privacy-preserving, collaborative model training across data silos. This federated data access complicates important data-centric tasks such as estimating dataset diversity, performing informed data splits, and understanding the structure of the combined chemical space. To address this gap, we investigate how well federated clustering methods can disentangle and represent distributed molecular data. We benchmark three approaches, Federated kMeans (Fed-kMeans), Federated Principal Component Analysis combined with Fed-kMeans (Fed-PCA+Fed-kMeans), and Federated Locality-Sensitive Hashing (Fed-LSH), against their centralized counterparts on eight diverse molecular datasets. Our evaluation utilizes both, standard mathematical and a chemistry-informed evaluation metrics, SF-ICF, that we introduce in this work. The large-scale benchmarking combined with an in-depth explainability analysis shows the importance of incorporating domain knowledge through chemistry-informed metrics, and on-client explainability analyses for federated diversity analysis on molecular data.

Online Internet platforms require sophisticated marketing strategies to optimize user retention and platform revenue -- a classical resource allocation problem. Traditional solutions adopt a two-stage pipeline: machine learning (ML) for predicting individual treatment effects to marketing actions, followed by operations research (OR) optimization for decision-making. This paradigm presents two fundamental technical challenges. First, the prediction-decision misalignment: Conventional ML methods focus solely on prediction accuracy without considering downstream optimization objectives, leading to improved predictive metrics that fail to translate to better decisions. Second, the bias-variance dilemma: Observational data suffers from multiple biases (e.g., selection bias, position bias), while experimental data (e.g., randomized controlled trials), though unbiased, is typically scarce and costly -- resulting in high-variance estimates. We propose Bi-level Decision-Focused Causal Learning (Bi-DFCL) that systematically addresses these challenges. First, we develop an unbiased estimator of OR decision quality using experimental data, which guides ML model training through surrogate loss functions that bridge discrete optimization gradients. Second, we establish a bi-level optimization framework that jointly leverages observational and experimental data, solved via implicit differentiation. This novel formulation enables our unbiased OR estimator to correct learning directions from biased observational data, achieving optimal bias-variance tradeoff. Extensive evaluations on public benchmarks, industrial marketing datasets, and large-scale online A/B tests demonstrate the effectiveness of Bi-DFCL, showing statistically significant improvements over state-of-the-art. Currently, Bi-DFCL has been deployed at Meituan, one of the largest online food delivery platforms in the world.

Large language model (LLM) routers improve the efficiency of multi-model systems by directing each query to the most appropriate model while leveraging the diverse strengths of heterogeneous LLMs. Most existing approaches frame routing as a classification problem based solely on the input query. While this reduces overhead by avoiding inference across all models, it overlooks valuable information that could be gleaned from potential outputs and fails to capture implicit intent or contextual nuances that often emerge only during response generation. These limitations can result in suboptimal routing decisions, particularly for complex or ambiguous queries that require deeper semantic understanding. To address this challenge, we propose Lookahead, a routing framework that "foresees" potential model outputs by predicting their latent representations and uses these predictions to guide model selection, thus enabling more informed routing without full inference. Within this framework, we implement two approaches based on causal and masked language models. Empirical evaluations across seven public benchmarks - spanning instruction following, mathematical reasoning, and code generation - show that Lookahead consistently outperforms existing routing baselines, achieving an average performance gain of 7.7% over the state-of-the-art. Our code is available at https://github.com/huangcb01/lookahead-routing.

Abstract--Despite significant advancements in deep classification techniques and in-lab automatic optical inspection (AOI) models for long-tailed or highly imbalanced data, applying these approaches to real-world IC defect classification tasks remains challenging. This difficulty stems from two primary factors. First, real-world conditions, such as the high yield-rate requirements in the IC industry, result in data distributions that are far more skewed than those found in general public imbalanced datasets. Consequently, classifiers designed for open imbalanced datasets often fail to perform effectively in real-world scenarios. Second, real-world samples exhibit a mix of class-specific attributes (e.g., defect types) and class-agnostic, domain-related features (e.g., design characteristics of product lines). This complexity adds significant difficulty to the classification process, particularly for highly imbalanced datasets. T o address these challenges, this paper introduces the IC-Defect-14 dataset, a large, highly imbalanced IC defect image dataset sourced from AOI systems deployed in real-world IC production lines. This dataset is characterized by its unique "intra-class clusters" property, which presents two major challenges: large intra-class diversity and high inter-class similarity. These characteristics, rarely found simultaneously in existing public datasets, significantly degrade the performance of current state-of-the-art classifiers for highly imbalanced data. T o tackle this challenge, we propose the Regional Channel Attention-based Multi-Expert Network (ReCAME-Net). This network follows a multi-expert classifier framework and integrates a regional channel attention module, metric learning losses, a hard category mining strategy, and a knowledge distillation procedure. Extensive experimental evaluations demonstrate that ReCAME-Net outperforms previous state-of-the-art models on the IC-Defect-14 dataset while maintaining comparable performance and competitiveness on general public datasets. Our resources can be found at https://github.com/Y

The modified universality hypothesis proposed by Jones et al. (2022) suggests that adversarially robust models trained for a given task are highly similar. We revisit the hypothesis and test its generality. While we verify Jones' main claim of high representational similarity in specific settings, results are not consistent across different datasets. We also discover that predictive behavior does not converge with increasing robustness and thus is not universal. We find that differing predictions originate in the classification layer, but show that more universal predictive behavior can be achieved with simple retraining of the classifiers. Overall, our work points towards partial universality of neural networks in specific settings and away from notions of strict universality.

Learning to infer the conditional posterior model is a key step for robust meta-learning. This paper presents a new Bayesian meta-learning approach called Neural Variational Dropout Processes (NVDPs). NVDPs model the conditional posterior distribution based on a task-specific dropout; a low-rank product of Bernoulli experts meta-model is utilized for a memory-efficient mapping of dropout rates from a few observed contexts. It allows for a quick reconfiguration of a globally learned and shared neural network for new tasks in multi-task few-shot learning. In addition, NVDPs utilize a novel prior conditioned on the whole task data to optimize the conditional \textit{dropout} posterior in the amortized variational inference. Surprisingly, this enables the robust approximation of task-specific dropout rates that can deal with a wide range of functional ambiguities and uncertainties. We compared the proposed method with other meta-learning approaches in the few-shot learning tasks such as 1D stochastic regression, image inpainting, and classification. The results show the excellent performance of NVDPs.

Pre-training Graph Foundation Models (GFMs) on text-attributed graphs (TAGs) is central to web-scale applications such as search, recommendation, and knowledge discovery. However, existing CLIP-style graph-text aligners face two key limitations: they assume strict one-to-one correspondences between nodes and texts, overlooking the inherent many-to-many relations in real-world graphs; and they rely on static alignment objectives that cannot adapt to varying data quality, making them brittle under noisy supervision. Together, these limitations expose a core dilemma: embracing expressive many-to-many alignment amplifies noise, while reverting to strict one-to-one strategies sacrifices semantic diversity and fails to handle inherently mismatched pairs. To address these challenges, we propose ADAligner, a dynamic, quality-aware graph-text alignment framework that dynamically adjusts between expressive many-to-many and conservative one-to-one objectives according to supervision quality. ADAligner estimates batch-level alignment reliability in real time and adapts its optimization accordingly, promoting soft, subgraph-level many-to-many alignment when supervision is clean, while emphasizing reliable one-to-one alignment by dynamically filtering low-confidence pairs under noise. Theoretically, we prove that this dynamic mechanism forms a stable negative feedback process, ensuring convergence and robustness. Comprehensive experiments on nine diverse TAG datasets demonstrate that ADAligner consistently outperforms prior graph-text aligners on zero-/few-shot node classification, link prediction and cross-modal retrieval tasks. It maintains strong robustness under noisy supervision and accelerates pre-training by approximately 2 to 3 times compared to multimodal baselines, establishing a scalable and reliable foundation for graph-text representation learning in real-world web environments.

Many systems in our world age, degrade or otherwise move slowly but steadily in a certain direction. When monitoring such systems by means of sensors, one often assumes that some form of `age' is latently present in the data, but perhaps the available sensors do not readily provide this useful information. The task that we study in this paper is to extract potential proxies for this `age' from the available multi-variate time series without having clear data on what `age' actually is. We argue that when we find a sensor, or more likely some discovered function of the available sensors, that is sufficiently monotonic, that function can act as the proxy we are searching for. Using a carefully defined grammar and optimising the resulting equations in terms of monotonicity, defined as the absolute Spearman's Rank Correlation between time and the candidate formula, the proposed approach generates a set of candidate features which are then fitted and assessed on monotonicity. The proposed system is evaluated against an artificially generated dataset and two real-world datasets. In all experiments, we show that the system is able to combine sensors with low individual monotonicity into latent features with high monotonicity. For the real-world dataset of InfraWatch, a structural health monitoring project, we show that two features with individual absolute Spearman's $ρ$ values of $0.13$ and $0.09$ can be combined into a proxy with an absolute Spearman's $ρ$ of $0.95$. This demonstrates that our proposed method can find interpretable equations which can serve as a proxy for the `age' of the system.