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 Deep Learning


GravityGraphSAGE: Link Prediction in Directed Attributed Graphs

arXiv.org Machine Learning

Link prediction (inferring missing or future connections between nodes in a graph) is a fundamental problem in network science with widespread applications in, e.g., biological systems, recommender systems, finance and cybersecurity. The ability to accurately predict links has significant real-world applications, such as detecting fraudulent financial transactions or identifying drug-target interactions in biomedicine. Despite a rich literature, link prediction is still challenging, especially for graphs enriched with information on edges (direction) and nodes (attributes). In fact, research on link prediction, especially the one based on Graph Deep Learning (GDL), has mostly focused on undirected graphs, without fully leveraging node attributes. Here, we fill this gap by proposing Gravity-GraphSAGE (GG-SAGE), a modified version of GraphSAGE, a GDL model for node embeddings, composed of a gravity-inspired decoder. This implementation is the first example in the literature of a GraphSAGE backbone adopted for directed link prediction. Using the benchmark datasets Cora, Citeseer, PubMed and 16 real-world graphs from the online Netzschleuder repository, we show that our proposed model outperforms state-of-the-art GDL link prediction techniques. Using further experimental evidence, we relate the quality of the output of our model with various characteristics of the graph, suggesting that our framework scales well when applied to data of increasing complexity.


Inverse Design for Conditional Distribution Matching

arXiv.org Machine Learning

Generative models are powerful tools for sampling from a learned distribution $\mathcal{P}(Y \mid X)$, and inverse-design methods invert this map to find an input $x$ that produces a desired point output $y^*$. However, many design goals are naturally distributional rather than pointwise, incorporating the inherent uncertainty of $Y$ and targeting a specific form for it, a task not addressed by standard inverse design. To address this issue we introduce Conditional Distribution Matching (CDM), a new inverse-design problem class in generative modeling: given a joint distribution $\mathcal{P}(X, Y)$ and a target distribution $\mathcal{G}(Y)$, find an input $x^*$ whose induced conditional distribution $\mathcal{P}(Y \mid X = x^*)$ matches $\mathcal{G}$. We formally define two variants: Conditional Distribution Matching Sampling (CDMS) and Conditional Distribution Matching Optimization (CDMO). To solve these problems, we propose MLGD-F (Matching-Loss Guided Diffusion with a Fast inner sampler), a plug-and-play inference-time algorithm that combines a pretrained score-based diffusion model with a pretrained fast conditional sampler, requiring no additional training or fine-tuning. By leveraging single-step conditional sampling, MLGD-F enables tractable gradient computation, making the estimation of $\mathcal{P}(Y \mid X)$ both memory-efficient and computationally lightweight. We validate MLGD-F on synthetic benchmarks, structured image transformations, and generative editing optimization, demonstrating reliable recovery of inputs whose conditional distributions match diverse user-specified targets, including discrete mixtures and continuous low-rank supports.


Federated Language Models Under Bandwidth Budgets: Distillation Rates and Conformal Coverage

arXiv.org Machine Learning

Training a language model on data scattered across bandwidth-limited nodes that cannot be centralized is a setting that arises in clinical networks, enterprise knowledge bases, and scientific consortia. We study the regime in which data must remain distributed across nodes, and ask what statistical guarantees are in principle achievable under explicit bandwidth budgets; we aim to characterize what is provably possible, not to demonstrate a deployment-ready system. Existing theory treats either training-time consistency or inference-time calibration in isolation, and none makes bandwidth a first-class statistical parameter. We analyze two protocols, Federated Probe-Logit Distillation (FPLD) for training and Federated Conformal RAG (FC-RAG) for inference, as the analytical vehicles for our results. Our first main result is an explicit high-probability KL-consistency rate for FPLD with simultaneous dependence on node count $K$, per-node sample size $n$, quantization budget $B$, probe-set size $m$, and vocabulary size $V$; bandwidth enters only through an exponentially vanishing quantization term. Our second main result is a distribution-free marginal-coverage bound for FC-RAG, whose novel retrieval-bandwidth slack $ฮ”_{\mathrm{RAG}} = f_{\max}\sqrt{K^{-2}\sum_i v(B_i)}$ makes per-node retrieval bandwidth a first-class statistical parameter, with arithmetic aggregation across $K$ nodes shrinking the slack as $K^{-1/2}$ in the per-node-uniform regime. A Pinsker-type corollary composes the two bounds into an end-to-end coverage guarantee. Synthetic experiments verify the predicted scaling along the bounds' parameters; small-scale experiments on a GPT-2 testbed illustrate that the qualitative bandwidth-accuracy tradeoff survives on a real language model. A deployment-scale empirical evaluation is out of scope.


The two clocks and the innovation window: When and how generative models learn rules

arXiv.org Machine Learning

Generative models trained on finite data face a fundamental tension: their score-matching or next-token objective converges to the empirical training distribution rather than the population distribution we seek to learn. Using rule-valid synthetic tasks, we trace this tension across two training timescales: $ฯ„_{\mathrm{rule}}$, the step at which generations first become rule-valid, and $ฯ„_{\mathrm{mem}}$, the step at which models begin reproducing training samples. Focusing on parity and extending to other binary rules and combinatorial puzzles, we characterize how these two clocks, $ฯ„_{\mathrm{rule}}$ and $ฯ„_{\mathrm{mem}}$, depend on key aspects of the learning setup. Specifically, we show that $ฯ„_{\mathrm{rule}}$ increases with rule complexity and decreases with model capacity, while $ฯ„_{\mathrm{mem}}$ is approximately invariant to the rule and scales nearly linearly with dataset size $N$. We define the \emph{innovation window} as the interval $[ฯ„_{\mathrm{rule}}, ฯ„_{\mathrm{mem}}]$. This window widens with increasing $N$ and narrows with rule complexity, and may vanish entirely when $ฯ„_{\mathrm{rule}} \geq ฯ„_{\mathrm{mem}}$. The same two-clock structure arises in both diffusion (DiT) and autoregressive (GPT) models, with architecture-dependent offsets. Dissecting the learned score of DiT models reveals a corresponding evolution of the optimization landscapes, where rule-valid samples' basins expand substantially around $ฯ„_{\mathrm{rule}}$, while training samples' basins begin to dominate around $ฯ„_{\mathrm{mem}}$. Together, these results yield a unified and predictive account of when and how generative models exhibit genuine innovation.


Scalable Gaussian process inference via neural feature maps

arXiv.org Machine Learning

We present a theoretically grounded Gaussian process framework that leverages neural feature maps to construct expressive kernels. We show that the learned feature map can be interpreted as an optimal low-rank approximation to a Gram matrix derived from an implied RKHS, from which we establish consistency of the GP posterior. We further analyse the spectral properties of the induced kernels and introduce product feature-map kernels to address oversmoothing. This simple yet powerful approach enables fast, scalable, and accurate exact GP inference with minimal upfront work. The flexibility of kernel design supports seamless application to both regression and classification tasks across diverse data modalities, including tabular inputs and structured domains such as images.


Fast Training of Mixture-of-Experts for Time Series Forecasting via Expert Loss Integration

arXiv.org Machine Learning

We propose a novel adaptive Mixture-of-Experts (MoE) framework for time series forecasting that enhances expert specialization by incorporating expert-specific loss information directly into the training process. Notably, the overall objective comprises the base forecasting loss and expert-specific losses, allowing expert-level prediction errors to jointly shape training alongside the global forecasting loss. This framework is further combined with a partial online learning strategy, enabling incremental updates of both the gating mechanism and expert parameters. This approach significantly reduces computational cost by eliminating the need for repeated full model retraining. By integrating expert-level loss awareness with efficient online optimization, the proposed method achieves improved learning efficiency while maintaining strong predictive performance. Empirical results across economic, tourism, and energy datasets with varying frequencies demonstrate that the proposed approach generally outperforms both statistical methods and state-of-the-art neural network models, such as Transformers and WaveNet, in forecasting accuracy and computational efficiency. Furthermore, ablation studies confirm the effectiveness of the expert-specific loss integration strategy, highlighting its contribution to enhancing predictive performance.


Multifidelity Gaussian process regression for solving nonlinear partial differential equations

arXiv.org Machine Learning

Solving nonlinear partial differential equations (PDEs) using kernel methods offers a compelling alternative to traditional numerical solvers. However, the performance of these methods strongly depends on the choice of kernel. In this work, as the available information is inherently multifidelity, we propose a kernel learning approach based on cokriging, leveraging empirical information from multifidelity simulations. In the first step, we fit a differentiable non-stationary kernel to an empirical kernel obtained from low-fidelity simulations. In the second step, we derive a high-fidelity kernel with estimated hyperparameters, and construct a corresponding high-fidelity mean using the multifidelity framework. These components can then be used within a Gaussian process framework for solving PDEs. Finally, we demonstrate the performance of the proposed physics-informed method on the Burgers' equation.


Simultaneous Long-tailed Recognition and Multi-modal Fusion for Highly Imbalanced Multi-modal Data

arXiv.org Machine Learning

As datasets continue to expand in size and complexity, these models have become increasingly sophisticated, with deeper architectures and greater expressive power. Despite these advances, DNNs trained on imbalanced class distributions often exhibit a tendency to favor majority classes, leading to degraded performance on underrepresented classes [18, 39, 27, 17]. Because many real-world datasets follow long-tailed distributions in which minority classes can contain critical and informative patterns, developing methods that enable DNNs to learn effectively from imbalanced data is essential to prevent the loss of valuable information from these rare classes [26, 34, 16]. Moreover, data encountered in real-world applications are frequently multi-modal, meaning that observations originate from heterogeneous sources [6, 29, 7, 35]. To make effective use of such heterogeneous inputs, a wide range of multi-modal learning approaches have been proposed that exploit complementary information across modalities to enhance predictive performance [10, 5]. Common strategies integrate multiple modalities into a unified representation, using techniques that span from straightforward feature-level concatenation [19, 11, 12] to more sophisticated neural architectures that learn joint representations in an end-to-end manner [20, 32]. Although prior research has extensively studied class imbalance and multi-modal data separately, relatively little attentionhas beengiven to settings where bothchallenges arise si2 multaneously. Developing methods that can effectively handle long-tailed class distributions in conjunction with multi-modal inputs is therefore essential in many real-world applications. In the medical domain, for instance, datasets often contain far more samples from healthy individuals than from patients with specific conditions, while also encompassing diverse datatypes such asimagingdata(e.g., X-rays)alongsideauxiliary informationincluding demographics and clinical histories.


What should post-training optimize? A test-time scaling law perspective

arXiv.org Machine Learning

Large language models are increasingly deployed with test-time strategies: sample $N$ responses, score them with a reward model or verifier, and return the best. This deployment rule exposes a mismatch in post-training: standard objectives optimize the mean reward of a single response, whereas best-of-$N$ performance is governed by the upper tail of the reward distribution. Recent test-time-aware objectives partly address this mismatch, but typically assume that training can use the same per-prompt rollout budget as deployment, which is impractical when post-training must cover many prompts while deployment can allocate much larger per-prompt test-time compute. We study this budget-mismatch regime, where only $m\ll N$ per-prompt rollouts are available during training but the target objective is best-of-$N$ deployment. Under structural assumptions on the reward tails, we show that the policy gradient of the best-of-$N$ objective can be approximated from a much smaller rollout group by extrapolating upper-tail statistics. This yields a family of Tail-Extrapolated estimators for best-of-$N$-oriented post-training: a simple direct estimator, Tail-Extrapolated Advantage (TEA), and a fixed-order debiased Prefix-TEA estimator based on moment cancellation. Experiments on instruction-following tasks show that TEA and Prefix-TEA improve best-of-$N$ performance across different language models, reward models and datasets under various training and test-time budget settings.


Ilya Sutskever Stands by His Role in Sam Altman's OpenAI Ouster: 'I Didn't Want It to Be Destroyed'

WIRED

Ilya Sutskever Stands by His Role in Sam Altman's OpenAI Ouster: 'I Didn't Want It to Be Destroyed' The former OpenAI chief scientist may be estranged from the company, but he still came to its defense as he testified on Monday. Elon Musk's trial against OpenAI and Microsoft entered its final stretch on Monday, with testimony from Microsoft CEO Satya Nadella, former OpenAI chief scientist Ilya Sutskever, and current OpenAI chairman Bret Taylor. Sutskever drew the spotlight, revealing an ownership stake in OpenAI's $850-billion for-profit arm that is currently worth about $7 billion. That makes him one of the largest known individual shareholders of OpenAI. Earlier in the trial, OpenAI president Greg Brockman acknowledged for the first time that he has around $30 billion worth of OpenAI shares .