Papers

Molecular optimization in drug discovery, materials design, and catalysis requires searching vast chemical spaces under tight evaluation budgets, since high-fidelity oracles and experimental measurements are costly. The practical impact of an optimization method therefore hinges on its sample efficiency: how few evaluations it needs to find strong candidates. We introduce Sample Efficient Generative Optimization (SEGO), a framework for Bayesian optimization on adaptively generated molecules. In SEGO, a probabilistic surrogate model forms a hypothesis about where hits lie in chemical space, a generative model is steered to propose candidates in that region, the most promising candidate is selected via an acquisition function, and the resulting oracle call is used both to sharpen the surrogate and to anchor the generator in real reward. SEGO attains state-of-the-art performance on the practical molecular optimization (PMO) benchmark using only one tenth of the oracle calls consumed by other methods, and on a multiparameter docking task it reaches ten hits in roughly half the oracle calls of existing approaches. These gains move molecular optimization closer to campaigns driven by direct experimental feedback.

When labeled data are scarce, off-the-shelf diffusion models can augment training sets for few-shot medical image classification, but not all generated samples are equally useful for the downstream task. Existing approaches largely improve synthetic data by increasing realism, diversity, or domain adaptation, while overlooking a more fundamental question: how should sample usefulness for classification be measured and optimized? We address this with Class-Contrastive Influence (C2I), a criterion that quantifies a sample's usefulness through its gradient-based influence on the classifier. We find that effective samples exhibit a strong C2I gap: their loss gradients align with validation gradients from the same class and oppose those from other classes. Our analysis further suggests that such high-C2I samples are hard, boundary-proximal examples that help refine the decision boundary and improve robustness. Building on this insight, we fine-tune diffusion models with reinforcement learning using a C2I-based reward to steer generation toward class-informative samples. Across several few-shot medical imaging benchmarks, C2I-guided generation improves downstream accuracy and robustness over diffusion-based augmentation baselines, showing that synthetic augmentation is most effective when guided by task usefulness rather than image quality alone.

Multivariate Time Series Anomaly Detection (MTSAD) is essential for reliability and safety in domains such as industrial process monitoring and financial risk management, yet conventional approaches rely on application-specific models that are costly to train and hard to scale. Foundation Models (FMs), pre-trained on broad data with strong zero-shot generalization, have recently become available for univariate time series forecasting, raising the question of whether they can address MTSAD without task-specific training. We investigate the zero-shot application of a univariate forecasting FM, TimesFM, to industrial MTSAD on the Secure Water Treatment (SWaT) benchmark, evaluating two strategies: treating the FM as a per-feature forecaster with thresholded prediction errors, and as an embedder whose intermediate representations feed standard outlier detectors. Neither of our proposed setups is competitive with established baselines; embeddings reveal only partial separation between normal and anomalous segments, insufficient for reliable detection. The cause is that the FM is too effective at capturing temporal dynamics, yielding low error even within fully anomalous windows, so persistent anomalies become indistinguishable from normal behavior. However, these observations yield valuable insights: the error peaks at anomaly boundaries, indicating FMs reliably detect distribution changes. We conclude that the proposed naive zero-shot FMs are unsuitable for MTSAD but promising for change-point detection.

Reliable confidence – the probability that a model's own answer is correct – is essential for the trustworthy deployment of language models. Existing work has largely evaluated confidence by how well it predicts correctness and whether it is calibrated, leaving open a more fundamental question: what does the confidence signal itself represent? Answer logits may reflect a latent decision variable sufficient to compute normative confidence, or instead a heuristic preference signal that combines the available evidence in a non-Bayesian manner. We address this using statistical decision confidence (SDC), a normative framework from computational neuroscience. Treating the answer-logit difference (LD) as a candidate readout of the latent decision variable, we test the qualitative signatures predicted by SDC. Across three perceptual discrimination tasks and a memory-based decision task, spanning three multimodal non-reasoning models and one reasoning model, LD satisfied these signatures – including the diagnostic correct/error folded-X pattern – showing that, in these settings, answer logits behave as monotonic readouts of a latent decision variable rather than heuristic preference scores. In complex visual reasoning, LD continued to predict correctness beyond objective task difficulty, but the full geometric signatures of SDC were absent, illustrating the current boundary of the framework when explicit normative process models are unavailable. These results provide a computational account of confidence in multimodal language models, delineate when answer logits behave as readouts of a latent decision variable, and establish SDC as a unifying framework for studying confidence across biological and artificial intelligence.

Motivated by the power of large language models, there has been renewed interest in the Gold-Angluin model of language identification in the limit, with an eye toward variants of the model that might overcome the negative results for its original formulation. Recent papers on this question have proposed looking at computational traces and annotations of training strings as a source of additional power for a learner, reflecting empirical regularities such as the way that commented source code is easier to learn from than arbitrary source code, and text annotated with algorithmically generated chain-of-thought tokens can be easier to learn from than the raw text itself. This recent work has shown positive results for language identification in the presence of such computational traces, but the traces in these positive results come from explicit automata-theoretic machine models that generate the language, where the underlying vocabulary of tokens for the traces is very large. In this paper, we address two fundamental issues left open by this line of work: can we achieve positive results with traces that use only a small alphabet, and can we define traces directly from the language itself, without requiring an underlying machine model that generates it? We establish positive results for both of these questions: for an arbitrary collection of languages, we show how to define computational traces that enable identification in the limit, using an alphabet of tokens that is linear in the size of the alphabet that the languages are defined over, and independent of any other properties of the languages.

Deep networks trained with label noise often learn clean structure before memorizing corrupted labels. We show that this transition leaves a spectral signature in the centered scatter of per-example last-layer gradients. Its effective rank transiently expands during memorization and contracts after corrupted labels are fit. We call this phenomenon Fisher Rank Inflation. Corrupted labels increase effective rank by injecting spectral mass into low-energy or previously unused eigendirections, increasing the entropy of the gradient spectrum. We derive a first-order leave-one-out attribution formula, identify conditions under which corrupted examples contribute more strongly than clean examples, and explain why attribution signals weaken once the normalized Fisher-gradient spectrum stabilizes. We test these predictions on CIFAR-10, CIFAR-100, and CIFAR-10N using SmallCNN, ResNet18, and Vision Transformers. Across settings, Fisher effective rank exhibits a consistent inflation–collapse trajectory aligned with memorization. At peak-rank checkpoints, corrupted examples are enriched among the highest rank-contributing samples, with top-100 noisy fractions from \(69.2\%\) to \(96.2\%\) across five-seed synthetic-corruption experiments and \(94.4\%\pm1.9\%\) on CIFAR-10N. First-order spectral attribution closely matches exact leave-one-out contributions in convolutional models and remains enriched in the Vision Transformer. Peak effective rank increases monotonically with corruption severity, from \(28.88\pm1.95\) under clean training to \(97.09\pm1.78\) at \(60\%\) corruption. In several settings, the retrospectively identified onset of rank inflation precedes observable test degradation. These results establish Fisher Rank Inflation as a spectral signature connecting corrupted-example enrichment, corruption severity, and the transition from structure learning to memorization.

Although vast amounts of data, such as audio signal spectra, are naturally represented using complex numbers, conventional machine learning methods often simplify complex-domain problems by employing frameworks designed for real-valued variables. While this simplification offers computational benefits, it discards structural information regarding the inherent relationship between amplitude and phase. In this paper, we propose a novel Boltzmann machine (BM), named PolarBM, capable of naturally handling complex-valued variables in the polar coordinate (i.e., an amplitude-phase representation). PolarBM defines a probability density function for complex variables in which the phase explicitly depends on the amplitude, thereby capturing the physically important relationships of complex-valued signals. Furthermore, to process audio signals in accordance with human auditory perception, we propose LogPolarBM, which models amplitude on a logarithmic scale. This extension yields a flexible conditional probability density function, a power-weighted noncentral complex Gaussian (PW-NCCG) distribution, whose marginal amplitude distribution encompasses the Rice, Nakagami, and noncentral chi distributions as special cases. For practical applications, we also introduce the restricted variants of these proposed models: PolarRBM and LogPolarRBM. Experimental results demonstrate that by explicitly modeling the dependency between amplitude and phase, the proposed RBMs achieve superior modeling accuracy compared to conventional models, including deep neural networks. Although our experiments focus on audio signals, the utility of the proposed BMs is not limited to audio applications; their potential extends widely across various fields of science and engineering that involve complex-valued data, such as wireless communications and quantum mechanics.

Parachutes are widely utilized in aviation, aerospace and lifesaving missions. As the initial stage of parachute deployment, suspension line extraction and straightening directly determines the smooth implementation of subsequent inflation procedures. This ultra-short process involves intricate dynamic load variations. Most existing studies adopt numerical integration of ordinary differential equations to calculate line tension, yet this method fails to rapidly acquire tension values at arbitrary positions along suspension lines. This paper develops a physics-informed neural network (PINN) algorithm for tension prediction during line extraction and straightening, which outperforms traditional integration methods in both computational efficiency and numerical accuracy. Furthermore, the regulatory law of binding tape parameters on line dynamic tension is investigated. Comparative validations against flight test data and conventional numerical results verify the reliability and effectiveness of the proposed PINN framework.

Optimizing large-scale retrieval hinges on the ability to efficiently surface candidates across diverse content tiers. However, to capture segments such as fresh and long-tail content, modern systems typically resort to a fragmented "zoo" of specialized retrieval models. This operational complexity is attributed to a fundamental challenge in heterogeneous retrieval systems, the Scaling Bias of Heterogeneity, where model capacity gains do not apply equally across diverse content tiers. To bridge this gap, we propose MESH as a unified retrieval scaling framework that mitigates this bias through a modularized architecture integrated with gated bias correction. By partitioning the feature space into independent domains, MESH enforces a structural inductive bias that reduces interference between sparse-item signals and high-frequency engagement features. This protected gradient path leads to improved scaling behavior for sparse content, empirically validated by a 14 times improvement in the power-law scaling exponent for fresh items. In online evaluations on Pinterest's Related Pins platform, a billion scale item-to-item recommendation system, these improvements translate into a +5.5% lift in fresh-item repins, alongside with 55% improvement in funnel efficiency and +0.46% improvement in user retention. Finally, our asynchronous serving strategy ensures production viability by delivering a 2.87 times improvement in system throughput. Our findings suggest MESH as a promising paradigm for consolidating fragmented retrieval infrastructures into more scalable and ecosystem-aware backbones.

We present a diffusion based model for asynchronous time series prediction, where the goal is to predict the next inter event time and event type. To address the inherent uncertainty of future events, we introduce ReDiTT, a retrieval augmented conditional diffusion transformer that operates in latent space. ReDiTT retrieves structurally similar latent sequences from a memory bank during both training and inference and incorporates them as reference conditions through cross attention. This retrieval based conditioning allows the model to attend to relevant temporal dynamics and provides global structural guidance for generation. As a result, ReDiTT stabilizes long horizon forecasting and improves sample diversity. Experiments on seven real world datasets demonstrate state of the art performance on next event prediction and long horizon forecasting. Our code is available at https://github.com/BorealisAI/ReDiTT.

We consider Bayesian bandit models and prove that Thompson sampling makes at most twice the expected number of mistakes (selections of a suboptimal arm) as any other policy. Our analysis applies as long as the latent arm processes are independent and each arm evolves only when played. For stochastic bandits with best arm defined via mean reward, this confirms a conjecture of Guha and Munagala from 2014, where the factor $2$ is already best possible. The result holds under any nonincreasing sequence of round weights, including fixed horizon and geometric discounting.

How can an agent build a structured map of its world from nothing but an ongoing sequence of raw sensory input and its own movements, especially when natural variation means exact sensory patterns rarely repeat? The Clone-Structured Causal Graph algorithm (CSCG), a normative hippocampus model, shows how an interpretable map can be learned from aliased observations. However, CSCG requires a predefined discrete alphabet, and its expectation-maximization formulation is not easily combined with existing neural network modules, preventing the end-to-end processing of raw image sequences. We remove this barrier by reformulating CSCG as a single, fully differentiable module, gradCSCG, and coupling it to a learned vector-quantized variational autoencoder (VQ-VAE) perceptual front-end. A soft emission forward pass allows the map-learning objective to flow back into perception, while a set of loss-balancing mechanisms mitigates module collapse during joint training. We demonstrate, first, that gradient training reproduces CSCG's results on original symbolic grid worlds by recovering room topology from heavily aliased observations. Second, we show that map recovery remains robust on MNIST image sequences, where each visit to a location yields a newly sampled image of its assigned digit. Across four heavily aliased environments, the end-to-end pipeline successfully uncovers the underlying adjacency graph with high edge precision and recall, directly from visual input. This work provides a proof of principle that CSCG can serve as a composable building block in a deep learning architecture.

Small molecules, crystals, and proteins all reduce to atoms in 3D space, yet their generative pipelines remain fragmented across domains, each with its Small molecules, crystals, and proteins all reduce to atoms in 3D space, yet their generative pipelines remain fragmented across domains, each with its own graph, equivariant, or frame-based architecture. Cross-domain training would mitigate per-domain data scarcity, but direct generation in 3D coordinate space cannot easily handle the heterogeneous structural priors of all three domains, and no prior latent autoencoder is simultaneously lossless and architecturally general across all three. We introduce SinAE, a single-architecture flow-matching autoencoder for molecules, crystals, and proteins, with vanilla Transformer encoder and decoder and no equivariant, graph, or domain-specific operators. Rather than requiring the encoder to capture fine-grained geometry, SinAE shifts the reconstruction burden into an iterative flow-matching decoder, achieving near-lossless reconstruction across domains and reducing reconstruction errors by orders of magnitude relative to prior latent baselines. The same per-token latent supports a standard Diffusion Transformer prior that reaches strong performance on molecular, crystal, and protein generation benchmarks. Joint molecule–crystal training strictly improves both domains, providing direct evidence of cross-domain transfer through a shared atomic latent. Code is available at https://github.com/BlueWhaleLab/SinAE .

The cooldown phase of a warmup-stable-decay (WSD) learning-rate schedule, now a default in large-model pretraining, lowers the final training loss in some settings and does nothing in others. We give a provable account of which case obtains, and it turns on two properties together: the structure of the gradient noise and whether the optimizer normalizes its update. On a strongly convex objective with multiplicative (gradient-proportional) noise, stochastic gradient descent contracts geometrically at a constant learning rate, so cooldown has nothing to improve. Under the same objective and noise, sign-based and normalized methods, the standard surrogates for adaptive optimizers, settle on a noise floor of order $\eta^2$ and reach the minimizer only as the learning rate is driven to zero; any additive noise then reinstates a floor for every method. The mechanism is elementary: an SGD step shrinks in proportion to the gradient and so anneals itself, whereas a normalized step keeps unit scale and cannot. We solve the signSGD stationary law on the quadratic exactly and obtain the floor constant in closed form, prove a local form of the dissociation under $(L_0,L_1)$-smoothness, extend the floor to normalized SGD in dimension d>1 by a scale-invariance argument, and establish robustness to momentum and heavy-tailed noise. Simulation confirms every prediction, and we demonstrate the resulting noise-regime diagnostic on a real classification task with directly measured gradient noise. The mechanism explains whether cooldown helps; the interior cooldown fraction used at scale lies outside stationary landscape-and-noise geometry.

In this paper, we challenge the prevailing view that information dependency (including rote memorization) drives training data exposure to image reconstruction attacks. We show that extensive exposure can persist without rote memorization and is instead caused by a tunable connection to adversarial robustness. We begin by presenting three surprising results: (1) recent defenses that inhibit reconstruction by Model Inversion Attacks (MIAs), which evaluate leakage under an idealized attacker, do not reduce standard measures of information dependency (HSIC); (2) models that maximally memorize their training datasets remain robust to MIA reconstruction; and (3) models trained without seeing 97% of the training pixels, where recent information-theoretic bounds give arbitrarily strong privacy guarantees under standard assumptions, can still be devastatingly reconstructed by MIA. To explain these findings, we provide causal evidence that privacy under MIA arises from what the adversarial examples literature calls “non-robust” features (generalizable but imperceptible and unstable features). We further show that recent MIA defenses obtain their privacy improvements by unintentionally shifting models toward such features. To establish this causal relationship, we introduce Anti Adversarial Training (AT-AT), a training regime that intentionally learns non-robust features to obtain both superior reconstruction defense and higher accuracy than state-of-the-art defenses. Our results revise the prevailing understanding of training data exposure and reveal a new privacy-robustness tradeoff.

Drug discovery and development is time-consuming and resource-intensive, motivating computational approaches such as diffusion models for de novo drug design. Many such models follow the structure-based drug design (SBDD) paradigm, generating molecules to fit a target binding pocket. However, existing diffusion-based SBDD methods typically couple pocket and ligand representation learning, model interactions only at the atom level, and prioritize binding affinity over other developability properties. Here, we introduce conDitar-dev, a conditional diffusion-based SBDD framework for generating ligands with strong binding affinities and favorable ADMET properties. It consists of three modules: msPRL, a pretrained multi-scale pocket representation learning module; conDitar, a pocket-conditioned diffusion model guided by msPRL representations; and paOPT, a generation-time method for optimizing ligand developability. On a newly curated benchmark of human disease targets, conDitar outperforms state-of-the-art SBDD baselines, achieving an average binding score of -8.85 kcal/mol. Across five ADMET properties, conDitar-dev improves performance by up to 73% over conDitar. To further validate the abilities of conDitar-dev to generate developable molecules, we have applied it to two validated druggable targets: programmed death-ligand 1 (PD-L1) and colony-stimulating factor 1 receptor (CSF1R) proteins. Top-ranked generatively designed molecules and their analogs have been experimentally synthesized and biologically tested. Two molecules generated directly by conDitar-dev for PD-L1 exhibited SPR-derived $K_D$ values of 3.49 and 3.75 $\mu$M, respectively. Hit expansion based on conDitar-dev-designed molecules identified selective CSF1R inhibitors with IC$_{50}$ values as low as 200 nM, while also uncovering opportunities for drug repositioning.

With the growing demand for satellite sensing and communication, the limited wireless resources are difficult to support multiple satellite systems. Therefore, it is desired to investigate integrated sensing and communication (ISAC) in low Earth orbit (LEO) satellite systems to enable multi-functionality within a single satellite, thereby saving both spectrum and orbital resources. In this paper, a framework for ISAC in LEO satellite systems is established, where a satellite can simultaneously sense multiple targets and serve multiple communication users (CUs) over the same spectrum. Considering the limited onboard energy of satellite, a novel robust beamforming design algorithm is developed with the goal of minimizing total transmit power while satisfying the mean squared error (MSE) requirements for sensing and signal-to-interference-plus-noise ratio (SINR) requirements for communication in presence of channel phase uncertainty which exacerbates the cross-functional interference. According to theoretical analysis, the proposed algorithm for ISAC in LEO satellite systems is effective. Moreover, extensive simulations confirm the superiority of the proposed algorithm over baselines.

We study the gradient flow dynamics of diagonal linear networks for regression tasks under infinitesimal initialization. Extending Theorem 1 from Pesme & Flammarion (2023), we generalize the analysis to both deep diagonal linear networks and a broader class of two-layer diagonal linear networks (as defined in Definition 4.1). Specifically, we demonstrate that the training trajectories of these models can be equivalently characterized by the proposed Algorithm 1. We further prove that this algorithm converges to the solution of a modified $ \mathcal{l}_1 $ norm minimization problem. As a result, we establish that the implicit bias of both network architectures corresponds to a modified $ \mathcal{l}_1 $ norm in the regime of infinitesimal initialization. Additionally, we provide insights into the underlying mechanisms governing these dynamics by identifying the Structural Invariant Manifold (SIM) (Zhao et al., 2026) as the key geometric structure that shapes the learning process.

A score on a temporal video question answering benchmark is meant to measure that a model has temporal understanding, but it conflates two questions. 1. The task question: is the question even temporal, does it need several frames and their order? and 2. The channel question, when it does, does the model recover the order from the pixels, or read it off the positional encoding (RoPE)? Most of a temporal score answers neither, a single frame and answer priors often carry it. The field's validity checks, frame-shuffle sensitivity and the accuracy gained from the full video, speak only to the task question. We contribute a label-free screen for the channel question, the reversal-drop: the accuracy lost when the visual sequence is reversed while RoPE remains forward. It can be applied to compatible temporal benchmarks without new annotations. Paired reverse labels, or tasks whose labels transform deterministically under reversal, distinguish models that follow reversed content from those merely disrupted by the conflict. Molmo2 answers the forward event reading order off positions, while Qwen3-VL answers the reversed event it actually sees, reading visual order (comparatively). We call them position-dominant and visual-sequence-dominant. The split holds across two benchmarks and several temporal tasks at two scales, and activation patching shows it is a real internal property, not an artifact of the conflict. The distinction matters, the two channels fail on opposite inputs so two models with similar score are not interchangable, i.e. an aggregate score does not reflect potential failure modes.

Audio-language embedding models such as CLAP are widely evaluated on matching present sound events, but rarely on negation. We show this affirmation-only evaluation hides a key limitation: these models fail to encode negated sound concepts, mapping affirmative and negated captions to nearly identical representations. To expose this blind spot, we introduce NegEval-Audio, a framework that converts existing datasets into two negation-aware tasks, Retrieval-Neg and Multiple-Choice Negation (MCQ-Neg), to probe whether models distinguish present from absent events. On AudioCaps and Clotho, performance degrades sharply under negation, with negation-type MCQ accuracy falling far below chance, and the failure persists even for a recent multimodal LLM-based embedding model. While a training-free steering method improves MCQ-Neg, it yields marginal gains for Retrieval-Neg. This indicates that affirmation bias is a fundamental flaw in the representation geometry, necessitating explicit negation-aware training objectives.

Transformer-style architectures are increasingly adopted for industrial recommendation systems, yet they inherit a design premise misaligned with the task: generative models rely on per-token autoregressive prediction, which justifies maintaining large intermediate tensors that scale with sequence length. In contrast, recommendation systems produce a single set of relevance scores for each <user, item> pair without token-level supervision. Leveraging this observation, we propose SlimPer, which reformulates personalized ranking as iterative refinement of a compact, unified <user, item> knowledge base. At each layer, the model selectively queries raw multi-modal user-side tokens, computes explicit relevance matching scores, and refines the knowledge base, all in O(N) per-layer cost with a fixed-size intermediate representation. As a result, model depth is decoupled from user history length, enabling deeper relevance understanding without proportional growth in compute or memory; request-only optimization further trims memory by sharing a single copy of user-side tokens across all candidate items. SlimPer unifies sparse, dense, and sequence features within a single backbone and provides inherent interpretability through its attention mechanism. Deployed on Instagram Reels and Feed, SlimPer yields measurable improvements in user engagement while streamlining the overall system and enabling effective modeling of 10k+ fine-grained user history events.

Writing a sentence of exactly twelve words; ending a DNA sequence at the right codon; formatting an ASCII table. These are all tasks that language models can do that requires tracking how many tokens remain before a target. In this work, we identify in Llama-3.1-70B-Instruct a general mechanism for performing these tasks: a "countdown subcircuit" that compares the current position to a goal length and estimates the time remaining until then. We first isolate a countdown subcircuit in a controlled setting, in which the model is tasked with writing a fixed-length sentence ending in a specified word. We then investigate the geometry of the representations used by the subcircuit, and find that the subcircuit uses an identical motif previously identified in a frontier LLM on a separate task, thus suggesting that this motif is shared across models. Finally, we use unsupervised probing on a natural language dataset to find a variety of other tasks where this subcircuit is used, including tasks where the goal length is inferred from context rather than explicitly stated. Our work suggests that reverse-engineering subcircuits allows us to understand how behaviors generalize from a single example to many different tasks and even models.

Recent vision-language models (VLMs) for computational pathology report striking zero-shot performance on whole-slide image (WSI) visual question answering (VQA) benchmarks. We audit these claims and find them fundamentally compromised by data leakage at two hierarchical levels: patient-level leakage, where slides from the same case appear in both training and test folds, and institutional-level leakage, where different cases nonetheless share staining-batch and scanner signatures through a common Tissue Source Site (TSS). By tracing canonical slide, case, and TSS identifiers across major public resources, we document case level train test overlaps of 92.3~100% on TCGA-derived benchmarks, together with near-complete TSS overlap. We further demonstrate that both leakage levels are linearly decodable from foundation-model feature space, that they induce a measurable accuracy gap between leaked and audit-clean cases on a published checkpoint, and that across multiple published WSI VLMs, peak reported accuracies concentrate on the most heavily contaminated benchmarks. Therefore, the current WSI VQA evaluation cannot distinguish genuine multimodal reasoning from nearest-neighbor retrieval over memorized institutional and patient-specific artifacts. Finally, we outline concrete recommendations for contamination-free evaluation. By addressing benchmark construction, provenance disclosure, and automated overlap auditing, we aim to guide future research toward verifiable claims of progress.

Accurate and efficient prediction of subsurface temperature fields is essential for the design and operation of borehole heat exchanger (BHE) systems. Here we develop a parametric hybrid analytical and physics-informed neural network (PINN) framework for long-term multi-BHE simulations in heterogeneous underground. The method analytically extracts the singular line source response and enables the effective training of neural correction associated with subsurface heterogeneity. An explicit parametrization of the thermal conductivity allows physics-informed learning of a single feedforward neural network to generalize across different subsurface conditions. By formulating the correction in borehole-centered relative coordinates, the learned correction can be reused as a universal corrector through spatial and temporal superposition principles. Numerical experiments based on the infinite line source (ILS), finite line source (FLS) and moving finite line source (MFLS) models show that the hybrid method outperforms analytical approximations with stable accuracy over long simulation horizons and achieves orders-of-magnitude speedups over traditional solvers. The proposed framework therefore combines the efficiency of analytical models with the ability of numerical methods to capture heterogeneous subsurface physics, providing a fast and accurate approach for repeated long-term simulation of multi-BHE systems.

We introduce Quantum Port-Hamiltonian Neural Networks (Q-pHNNs), parameterised quantum circuits that learn classical dynamics in a structure-preserving manner. The framework rests on the Isomorphic Hamiltonian Mapping (IHM): the skew-symmetric interconnection matrix $\mathbf{J}$ corresponds to unitary gate evolution, and the positive-semidefinite dissipation matrix $\mathbf{R}$ to Measurement-Induced NonLinearity (MINL), realised by mid-circuit measurement with classical feedforward. Conservation and passivity are then enforced by construction rather than by penalty terms, and dissipation becomes an intrinsically quantum effect: energy leaves through the act of measurement. We instantiate the IHM in three architectures: a Quantum HNN that extracts Hamilton's equations via the Parameter-Shift Rule; a Q-pHNN that dissipates through MINL; and a topology-entangled Quantum Graph Neural Network lifting both channels to $N$-node coupled-phasor networks. In simulation, where every model here was trained, we obtain $1.35\%$ relative energy drift under a symplectic integrator, $100\%$ energy monotonicity for the single-oscillator MINL circuit, and $92$–$98\%$ phase-space energy decay across ring, star and chain networks at $N\in\{3,6,9\}$. On an IBM Heron processor the trained energy surface and its parameter-shift gradients reproduce their simulated values, with an error budget dominated by readout rather than gate infidelity; the dissipative channel executes natively, but its decay is not separable from measurement back-action at these depths.

Language agents that interleave reasoning and tool use degrade sharply as reasoning chains lengthen, even when each individual step is easy. We trace this to context dilution: an agent's investigative state (what it has confirmed, what it suspects, and what it still needs) lives only implicitly in a growing context window, where early discoveries are buried under later retrievals. We introduce SLEUTH, which makes this state explicit and actionable through a structured epistemic working memory: the agent maintains Confirmed Facts grounded to sources, Active Hypotheses ranked by evidence, and Open Questions that directly drive its next action. Across five multi-hop benchmarks and five established baselines, SLEUTH's advantage grows with difficulty, from +5 points on HotpotQA to +11 on 4-hop chains, surpassing Reflexion without multiple episodes. Analyzing where the remaining gap lies, we identify the evidence sufficiency problem: agents often find the answer but fail to commit, exhausting their budget on needless verification. A lightweight commitment trigger fixes this, but only when the agent already maintains structured state: the identical trigger applied to an unstructured agent yields no improvement, isolating organized epistemic state as the necessary condition for effective commitment. Finally, enforcing protocol adherence on a weaker model recovers up to +19 points on the hardest problems, showing that how an agent organizes its reasoning, not raw model capability, is the active ingredient for scaling multi-hop reasoning.

Mixed-precision quantization must decide which parts of a model to keep at higher precision. A common premise, shared by sensitivity-based methods such as HAWQ and CoopQ, is that the loss from quantizing a set of layers can be reconstructed from per-layer or pairwise sensitivities measured in isolation. We test this premise at the 4-bit weight-and-activation precisions now being deployed, treating the change in loss $f(S)$ from quantizing a layer set $S$ as a set function on the Boolean cube and analyzing it through two classical changes of basis. This analysis yields two findings. First, across configurations drawn from the deployment distribution, 85–93% of the variance of $f$ is explained by per-layer effects alone. Second, a monotone transform of a sum of per-layer terms reproduces $f$'s ranking of configurations, misordering at most 2% of pairs. We propose the coverage model $f(S)=c\bigl(1-\prod_{i\in S}(1-a_i)\bigr)$, which reproduces the measured variance profile of $f$ to within a few percent from its $L$ fitted break-rates. This structure supports two predictors of a configuration's loss, each with $L+1$ parameters. The additive model is the optimal first-order predictor. By Parseval's identity its mean-squared error equals the variance of $f$ left unexplained by per-layer effects, which we measure on full lattices, estimate out of sample at full-network scale, and report with every result as a certificate of how well any additive model can do. The coverage model itself is the second predictor. As allocators at matched memory, they attain the lowest KL divergence among the compared allocators on models from 30B to 355B parameters. Below four bits, the resulting allocations continue to solve code and reasoning tasks at budgets where allocations from gradient sensitivities no longer produce terminating generations.

Early screening of chronic kidney disease (CKD) is essential for preventing irreversible progression; however, many machine learning (ML)-based screening methods remain difficult to deploy in community and resource-limited screening settings due to their reliance on large labeled datasets, resource-intensive pathology tests, or high-dimensional clinical features, and limited robustness to population and distributional shifts. This study examines the feasibility of using large language models (LLMs) for early-stage CKD screening in a zero-shot setting, without dataset-specific training. We propose a feature-guided zero-shot framework that evaluates LLM performance using a selected set of clinically meaningful, readily available community-based features, rather than exhaustive clinical inputs. Feature selection was guided by ML-based analysis to identify a compact, clinically relevant subset of variables. Tabular patient records were subsequently serialized into text using standardized prompt templates to enable zero-shot inference. The zero-shot performance of four LLMs (LLaMA-3, Qwen-3, Mistral, and GPT-4o-mini) was evaluated using both the full feature set and the selected subset. Generalizability was assessed across three heterogeneous CKD datasets spanning three countries. Across models and datasets, the selected feature set yielded consistent and statistically significant improvements in balanced accuracy and probability estimates, achieving performance levels suitable for screening purposes. These findings suggest that LLMs can support clinically meaningful, training-free CKD screening using minimal community-accessible patient features, offering a practical complement to conventional ML methods in real-world screening contexts.

On-device research agents search a corpus, read sources, and write a cited brief on a personal laptop. Whether their citations are faithful, and at what cost, is unmeasured for a deployable small model. This study fixes one 4B generator on a 24 GB laptop and asks what makes its citations faithful. It separates two quantities usually reported as one number. Cited claim faithfulness asks whether the cited source supports the claim. Trustworthy coverage asks whether the agent also cites the right sources. The study crosses how much of each source the generator sees, 400 against 1500 characters, with the quality of the sources supplied, gold papers against retrieved papers. Two levers fall out, and they act on different outcomes. Exposure sets faithfulness. More of each source lifts faithfulness from 0.45 to 0.58 on retrieved sources and from 0.37 to 0.58 on gold sources, and the two settings converge, so faithfulness is bound by exposure, not by whether the source is correct. The exposure lift is robust to a second, independent judge; the exact convergence is tight under the primary judge and only approximate under the second. Retrieval sets coverage. Trustworthy coverage stays near 0.22 on retrieved sources at any exposure, because recall is held near 0.40, so exposure cannot fix which sources are cited. The extra exposure costs about 235 output tokens. The practical recipe is to raise per source exposure first, cheaply, and then treat retrieval recall as the only remaining lever.

We study interaction-aware mixture-of-experts for post-stroke rigidity prediction using multi-level views of structured health records. Despite minimal performance gains, routing attribution reveals systematic importance differences across views, underscoring view construction as key to interpretability.