Papers

Raw cosine in the 768-dimensional output space of the Contrastive Style Descriptor (CSD) is now widely read as an absolute, calibrated style-fidelity score for text-to-image and style-imitation evaluation. We introduce the discrimination gap, a corpus-internal, prototype-free and threshold-free diagnostic that tests whether contrastive style cosines admit an absolute same-versus-different interpretation on a candidate artist corpus. On a 1799-artwork, 91-artist public-domain corpus, raw CSD cosine yields negative point-estimate gaps for $23/91$ artists at the pairwise level ($2/91$ robust under bootstrap) and for $15/91$ in the aggregated-pool scoring regime style-fidelity evaluations typically use. CSLS readout on the frozen backbone reduces the aggregated negative-gap count to $4/91$; combined with positional-embedding interpolation to $336$ pixels it raises unsupervised pair-verification AUC from $0.883$ to $0.905$ across $25$ artist-disjoint splits. We refer to this diagnostic-driven readout protocol on the frozen backbone (CSLS as default, pos-interp $336$ as the stronger optional setting) as CSD+, not a new encoder.A cross-backbone check on CLIP-ViT-L/14, SigLIP-large and DINOv2-Large reproduces the same shared-tradition failure pattern, providing evidence that the residual reflects a shared limitation of the four backbones we tested rather than a CSD-specific artefact. Practical implication: before reporting CSD cosine as an absolute style-fidelity score, run the diagnostic on the candidate corpus; CSLS is the minimal correction when it fails.

Machine learning-based Android malware detectors often fail in real-world deployment due to domain shift, where models trained on one data source perform poorly on applications from another. This paper presents a comprehensive study on the generalizability and interpretability of permission-based detectors under cross-domain conditions. Using two complementary datasets (PerMalDroid and NATICUSdroid) and five ensemble classifiers, we first establish an intra-domain baseline, where models achieve over 92% accuracy, and then quantify a severe asymmetric performance drop. While models trained on PerMalDroid generalize well to NATICUSdroid (86% accuracy), the reverse direction sees a drastic drop to 73% accuracy. Explainable AI analysis reveals bimodal feature distributions and shows that feature importance is highly unstable, with key permissions losing or gaining influence across domains. The predictive feature sets for different domains are fundamentally mismatched, as models rely on different, dataset-specific permissions. Most importantly, an ablation study demonstrates that for most models, training on a noisy feature set leads to poor generalization, confirming that domain-specific artifacts are a greater obstacle than missing features. To mitigate this, we validate a hybrid training strategy based on the intersection of common features and successfully recover cross-domain performance, achieving 88% accuracy on PerMalDroid and maintaining 97% on NATICUSdroid. These findings highlight the importance of explainable, cross-domain-robust malware detection systems and provide a practical pathway toward improving real-world deployment of permission-based Android malware detectors.

A collective of AI agents collaborating on a task has the potential to outclass any individual agent for that task. We study the robustness of such collectives against possible imposters, i.e., agents that deliberately try to mislead their peers. Since a single imposter could undo the collective's advantage, we need to detect them. We consider two strategies: (i) incorporate imposter detection into the participating agents, or (ii) use a dedicated imposter detector outside the collective. We investigate this empirically on Gambit, a testbed in which 4 reasoning agents deliberate on chess moves. The setting is small but still challenging for frontier models. Chess allows objective, quantitative assessment (via a state-of-the-art chess engine) of both the gain of using a collective and the damage done by imposters. We find that merely warning the agents of potential imposter presence is not beneficial: it degrades decisions when no imposter is present, provokes reactions ranging from self-accusation to scapegoating, inflates token use, and reveals to the imposter how it was uncovered. We therefore recommend a detector that reads the collective's deliberation but never joins it and only returns a verdict. Such a detector must recalibrate to new attack strategies after very few examples, rather than wait for full retraining. In our benchmark, a 3B language model with a meta-trained classification head achieves that: a single gradient step on 20 labeled examples suffices to adapt to an unseen imposter strategy. At matched zero-shot accuracy, this detector yields 8x the adaptation gain of standard finetuning, at 14x lower training cost. We release the Gambit benchmark, with 37,352 labeled deliberations spanning 240 evolved imposter strategies. Code and data: https://anonymous.4open.science/r/gambit.

Federated learning lets hospitals train segmentation models without sharing patient data, but standard evaluation reports one number: mean Dice across all sites. That number can look competitive while one hospital runs far behind the rest. Our results suggest this gap is not primarily a federation problem. Under controlled MRI appearance shift on BraTS 2020, even a centralised model trained on all data (single seed) shows a 0.055 best-worst client gap. Under FedAvg, federation adds a further 0.030 on top of that. In our setup, appearance shift accounts for most of the gap and federation widens it. We test five methods - centralised, FedAvg, FedProx, FedBN, and q-FedAvg - under this protocol. q-FedAvg achieves the best worst-client Dice in both full-data and subsampled regimes while also maintaining the highest mean Dice among FL methods: no accuracy-fairness tradeoff in our setting, though its margin over FedAvg is not significant at five seeds (p=0.436). FedProx significantly lowers the worst client across five seeds (p=0.019). Worst-client rankings are identical across both evaluation regimes, but FedBN's worst-client spread across seeds is nearly double FedAvg's - a reliability gap that single-seed evaluation cannot see. MedFL-Stress packages this stress test as a reproducible protocol. The main practical message: report worst-client Dice and confirm rankings across evaluation regimes before drawing conclusions from any FL benchmark.

We extend quantum state tomography with minimal cumulative disturbance, first investigated in [arXiv:2406.18370], to arbitrary finite-dimensional pure states. A learner sequentially receives fresh copies of an unknown pure state, chooses a rank-one projector for each copy using the previous outcomes, and performs the corresponding two-outcome projective measurement. The goal is to learn the state while keeping the chosen projectors close to the unknown state in order to minimize disturbance. The qubit solution relies on the special geometry of the Bloch sphere and does not extend directly to qudits, where pure states form a curved manifold. We show that this obstruction can be overcome by working locally on the pure-state manifold. The algorithm proceeds in epochs. In each epoch, it fixes a current estimate, measures pairs of nearby rank-one projectors obtained by moving in opposite tangent directions, and takes differences of the corresponding outcomes. This gives an exact linear observation of the tangent component of the error. The resulting local linear models are combined with a robust variance-adaptive estimator and a hot-start regularization that transfers precision across epochs. For every unknown pure state in dimension \(d\), after \(T\) measured copies, our protocol achieves cumulative regret \(\mathcal{O}(d^3\log^2 T)\), and at each intermediate time \(t\leq T\) its current estimate has online infidelity \(\mathcal{O}(d^3\log(T)/t)\). Hence, pure-state tomography with essentially no cumulative disturbance is not a peculiarity of qubits but a geometric phenomenon that persists for qudits.

We introduce the Evolving Ensemble of Agents (EvE), a decentralized framework that organizes existing, highly capable coding agents into a live, co-evolving system for algorithmic discovery. Rather than reinventing the wheel within the “LLMs as optimizers” paradigm, EvE fixes the base agent substrate and focuses entirely on evolving the cumulative guidance and skills that dictate agent behaviors. By maintaining two co-evolving populations, namely functional code solvers and agent guidance states, the system evaluates agents through a synchronous race, updating their empirical Elo ratings based on the marginal gains they contribute to the current solver state. When applied to a research bottleneck in In-Context Operator Networks (ICON), EvE autonomously discovered a robust rescale-then-interpolate mechanism that enables reliable example-count generalization. Crucially, controlled ablations reveal the absolute necessity of stage-dependent agent adaptation to navigate the shifting search landscapes of complex codebases. Compared to variants driven by a fixed initial agent or even a frozen “best-evolved” agent, EvE uniquely avoids phase mismatch, demonstrating that organizing agents into a self-revising ensemble is the fundamental driver for breaking through static performance ceilings.

Neural operators have emerged as powerful data-driven solvers for PDEs, offering substantial acceleration over classical numerical methods. However, existing transformer-based operators still face critical challenges when modeling PDEs on complex geometries: directly processing over massive mesh points is computationally expensive, while operating in raw discretization coordinates may obscure the intrinsic geometry where physical interactions are more naturally expressed. To address these limitations, we introduce the Charted Axial Transformer Operator (CATO), a geometry-adaptive and derivative-aware neural operator for PDEs on general geometries. Instead of applying attention directly in the physical coordinate system, CATO learns a continuous latent chart that maps mesh coordinates into a learned chart space, where chart-conditioned axial attention efficiently captures long-range dependencies with reduced computational cost. In addition, CATO introduces a derivative-aware physics loss for steady-state PDEs that jointly supervises solution values, mesh-consistent gradients, and an auxiliary flux-like field, improving physical fidelity and reducing oversmoothing. We further provide a theoretical approximation result showing that, under a favorable chart, charted axial attention can represent low-rank axial solution operators with controlled error, and that small chart perturbations induce bounded approximation degradation. CATO achieves the best performance across all evaluated datasets, yielding an average improvement of approximately 26.76% over the strongest competing baselines while reducing the number of parameters by 81.98%. These results highlight the effectiveness of learning geometry-adaptive charts and derivative-aware physical supervision for accurate and efficient PDE operator learning.

Sardinian, a Romance language with roughly one million speakers, has minimal presence in modern NLP. Commercial services do not support it, and current language models do not produce it reliably. We present LLiMba, a 3B parameter Sardinian-ready model adapted from Qwen2.5-3B-Instruct through continued pretraining (CPT) and supervised fine-tuning (SFT) on a single 24 GB consumer GPU. The corpus contains 11.5 million tokens of Sardinian spanning LSC, Logudorese, and Campidanese, augmented with 2.4 million tokens of related Romance text as replay against register blurring. After CPT the model reaches a perplexity of 6.76 on held out Sardinian and outperforms the base across all six FLORES-200 directions. We compare five SFT configurations under matched conditions: full fine-tuning, LoRA r64, rsLoRA r128, rsLoRA r256, and DoRA r256. rsLoRA r256 wins on every direction into Sardinian, reaching 28.5 BLEU from English against 17.3 after CPT and 21.0 with full fine-tuning. The rank ablation places r128 between LoRA r64 and rsLoRA r256 on BLEU but reveals failure modes invisible to the metric, including leakage across scripts no other variant produces. LoRA r64 retains less factual content from SFT than configurations at higher rank and produces more confident fabrications, though all methods fabricate on content absent from training. DoRA r256 yields the smallest gap between training and evaluation but the worst factual accuracy. The findings indicate that adapter capacity matters more than the choice among LoRA variants for adapting a Romance pretrained base to a low resource Romance target, that stronger regularization is not uniformly beneficial, and that translation metrics smoothly order configurations whose qualitative behavior differs categorically. Perplexity comparisons across scripts must account for byte fallback tokenization, which deflates the metric for scripts other than Latin.

We investigate the geometry of predictive information across the layers of large language models (LLMs). We repurpose representation lenses-learned affine maps trained to predict the next token from intermediate residual streams-as geometric diagnostic tools. Rather than asking what the model predicts at each layer, we ask where predictive information resides and how it evolves across depth. We define at each layer a predictive readout subspace as the dominant k-dimensional singular subspace of such a map on the d-dimensional residual stream (where k is a resolution parameter), and track its trajectory on the Grassmann manifold as a similarity profile across layers. The profile is well described by unimodal distributions exhibiting a rise, near-plateau, and descent; varying k from 1% to 50% of d traces a Pareto frontier between visibility and energy retention, yet the same structure emerges at all scales. Across eight models from two families (Qwen2.5 and OLMo2, 1B-32B), we identify three geometric phases. Updates are approximately orthogonal to the residual stream throughout; what distinguishes the phases is their effect on the effective rank, which expands, stabilizes, and concentrates. In the first, Seeding Multiplexing, feed-forward memories and attention layers seed a candidate set in superposition in family-specific proportions, with the final token rising as leading candidate from 20% to 35% of positions across this phase. In the second, Hoisting Overriding, updates override existing subspaces to concentrate the candidate distribution without expanding the rank. In the third, Focal Convergence, high-energy low-rank updates write the winner into a form aligned with the unembedding direction. Phases 1 and 3 grow slowly with model depth, while Phase 2 expands linearly. The additional capacity of deeper LLMs is largely absorbed by candidate disambiguation.

Large language models (LLMs) have shown remarkable in-context learning (ICL) capabilities, yet their potential for sequential decision-making remains underexplored. In this paper, we study the ICL capabilities of LLMs in sequential decision-making settings, including Markov Decision Processes (MDPs), Partially Observable MDPs (POMDPs), and Ambiguous POMDPs (APOMDPs). We fine-tune pretrained LLMs to perform few-shot decision-making directly from offline, oracle-labeled trajectories. Our framework enables flexible imitation of policies through supervised fine-tuning (SFT). Theoretically, we focus on linear MDPs and interpret a fine-tuned attention layer as implicitly estimating optimal Q-functions from in-context data. Building on this interpretation, we derive an end-to-end suboptimality bound for the induced policy that separates the in-context estimation error from the training-length bias. Empirically, across synthetic MDP, POMDP, and APOMDP settings, we find that fine-tuned LLMs achieve substantially smaller optimality gaps than in-context-only and random baselines, with especially large gains in longer-horizon, partially observed, and model-ambiguous environments. Together, these results show that supervised fine-tuning provides an effective route to endowing pretrained LLMs with sequential decision-making capabilities from offline data, which is an important advantage in domains such as healthcare where offline data are abundant.

Global structured pruning requires channels from different layers to compete under a shared sparsity budget, raising two coupled challenges: identifying which channels should be retained and making their scores comparable across layers. Raw channel scores can contain block-common scale that leaves within-block ordering unchanged but distorts model-wide competition. Our experiment indicates that similar layer-wise allocations can retain substantially different FFN channels, so layer allocation alone does not determine channel identity. Motivated by this separation, we introduce Global Relative Kinetic Utility (Global RKU), a label-free criterion that separates channel importance estimation from cross-layer comparison. Global RKU measures channel participation using a final-hidden-state activation-gradient signal, then applies block-relative normalization to mitigate block-common scale while preserving within-block ordering, requires only unlabeled calibration inputs, and produces a static pruning topology in a single calibration stage. Under questions-only calibration on Qwen-2.5-7B, RKU-GISP Mean3 margins are -0.98, +3.79, and +8.61 points at 30%, 40%, and 50% sparsity, respectively (average +3.81). Additional Qwen evaluations cover non-mathematical reasoning, recovery, held-out transfer, and physical deployment. Separately, replacing Wiki16K with questions-only Q16K improves RKU's Mean3 at every tested sparsity on Qwen, Llama, and Gemma. Our ablation study shows relative-normalization gains of 14.42 and 5.53 Mean3 points at 40% and 50% sparsity, respectively; the common-seed audit is positive in all 27 seed-task comparisons.

In machine learning, a critical class of decision-related problems concerns preventing predicted undesirable outcomes, referred to as the avoiding undesired future (AUF) problem. To address this, the rehearsal learning framework has been proposed to model influence relations for effective decisions. However, existing rehearsal methods rely on restrictive parametric assumptions such as linear systems or additive noise, limiting their practical applicability. In this paper, we propose the first non-parametric rehearsal learning approach for AUF without assuming specific functional forms of data generation processes. Specifically, we use kernel machinery to reformulate the AUF objective into a unified representation that disentangles desirability modeling from action-induced distributional changes. To handle the discontinuity of desirability indicator, we present a smooth Probit surrogate and provide an approximation error bound. Meanwhile, we capture the action-induced changes via conditional mean embeddings, and develop a kernel ridge regression based nested estimator for AUF objective with consistency guarantees. Such a formulation naturally accommodates nonlinear systems and non-additive noise, and empirical results on synthetic and real-data-derived semi-synthetic benchmarks demonstrate the effectiveness and flexibility of our approach.

Graph-based accelerators have been widely adopted in symbolic data processing applications such as genomics, cybersecurity, and artificial intelligence. However, these systems often suffer from excessive memory usage and inefficiencies stemming from redundant graph structures. We present AutoSlim, a machine learning-based framework that leverages data-driven methods to prune automata graphs for hardware accelerators. Using features extracted from prior graph executions and a Random Forest classifier, AutoSlim identifies and removes low-impact nodes and edges. When applied to a Non-deterministic Finite Automata overlay architecture (NAPOLY+), AutoSlim reduces FPGA resource usage by up to 40%, with corresponding improvements in throughput and power efficiency. The framework includes a verification step to ensure functional equivalence after pruning and suggests promising directions for both hardware optimization and security.

The current catalyst discovery and development pipeline for energy-intensive applications like methane conversion remains bottlenecked by expensive trial-and-error experimentation, irreproducible chemical intuition, and a lack of frameworks linking complex catalytic design spaces to performance. This work presents an interpretable machine learning framework that integrates SHAP-based feature importance analysis (Explainable AI) with tree-based ensembles (Random Forest and Bayesian-optimized CatBoost) to characterize Fe-zeolite and oxide-supported catalysts for the partial oxidation of methane (POM). Despite limited data, the framework decodes complex structure-performance relationships by identifying and ranking thermodynamic, structural, and geometric microdescriptors that influence the electronic band gap and govern macroscale performance metrics such as selectivity, activity, and stability. This work explicitly demonstrates that thermodynamic lattice stability and geometric factors are the primary drivers of electronic band gap (a critical proxy for redox reactivity) rather than bulk stoichiometry. Non-linear models achieve an R2 of 0.61 - 0.77, significantly outperforming traditional linear baselines (R2 = 0.32). This workflow provides both a light-weight generalizable methodology and a prioritized list of physical features for accelerated catalyst screening - and these features can subsequently be integrated into microkinetic and reaction engineering models to create digital twins of complex reactor systems and to enable predictive optimization in autonomous R&D laboratories.

Federated learning (FL) is increasingly used to fine-tune foundation models (FMs) on distributed private data. The community largely assumes that large-scale pretraining serves as a 'rising tide that lifts all boats' in federated settings. However, our experiments reveal that these powerful priors can hinder rather than help the most disadvantaged clients under extreme heterogeneity. Through controlled experiments on federated text classification, we compare worst-client accuracy between TextCNN (2.7M parameters) and DistilBERT with Low-Rank Adaptation (LoRA, 66M parameters) across four Non-IID heterogeneity levels. Under extreme label skew (alpha = 0.1), DistilBERT+LoRA produces a worst-client accuracy gap of 50.1% – 56% larger than TextCNN's 32.2% gap, despite having 25x more parameters and extensive pretraining. Under moderate heterogeneity (alpha >= 0.5), the pattern reverses: the FM nearly eliminates the gap. We call this the FM Fairness Paradox. We further show that an inverse-weighted LoRA aggregation method (FedAvgW) does not resolve the disparity, suggesting aggregation reweighting alone may be insufficient. Our results highlight the need for mechanisms that explicitly protect minority clients before deploying foundation models in high-stakes federated contexts such as healthcare and education.

Machine Learning Interatomic Potentials play a fundamental role in computational chemistry and materials science, enabling applications from molecular dynamics simulations to drug design and materials discovery. While recent approaches can estimate inter-atomic forces with high precision, it remains unclear to what extent they can generalise to previously unseen molecules. Do they learn the compositional structure of chemistry, capturing how molecular fragments and their combinations determine properties, or do they primarily learn to interpolate patterns that are specific to the training examples? To address this question, we propose a benchmark consisting of four tasks that require some form of compositional generalisation. In each task, models are tested on molecules that were unseen during training, but the training data is chosen such that generalisation to the test examples should be feasible for models that learn the underlying physical principles. Our empirical analysis shows that the considered tasks are highly challenging for state-of-the-art models, with errors on out-of-distribution examples often an order of magnitude higher than on in-distribution examples, even when using foundation models that have been pre-trained on millions of molecules.

Monte Carlo Tree Search (MCTS) is a widely used approach for policy improvement and action selection in Reinforcement Learning. Due to its sequential and deterministic nature, principled runtime-scaling of MCTS with parallel compute remains a major challenge. We introduce Particle MCTS (PMCTS), a parallel MCTS algorithm which is suited for neural network evaluations, designed for GPU-acceleration with batch-parallelization and retains MCTS's principled approximate policy improvement interpretation. Empirically, PMCTS scales well with parallel compute and consistently outperforms or compares well to the popular heuristic-based baselines across a range of popular discrete- and continuous-action benchmark domains, including Chess, 19x19 Go, 9x9 Go, Gardner Chess, Snake, classical control environments from Brax and LLM reasoning in Sokoban.

Muon and its variants have shown strong empirical performance in a variety of deep learning tasks. Existing convergence analyses of Muon rely on smoothness assumptions, though arguably the most successful function class for developing deep learning methods (such as AdaGrad, Shampoo, Schedule-Free and more) has been the class of convex and Lipschitz functions. In this paper we question whether the classical convex Lipschitz model is a useful one for understanding Muon. Our answer is no. We show that Muon does not converge on the class of convex and Lipschitz functions, regardless of the choice of learning rate schedule. We also show that error feedback restores convergence of Muon and all the non-Euclidean subgradient methods with momentum. However, this theoretical fix using error feedback degrades the performance of Muon in two representative settings for image classification (CIFAR-10) and language modeling (nanoGPT on FineWeb-Edu 10B). Our conclusion is that convex Lipschitz theory, despite having a prominent role in the design of practical methods for deep learning, is not the most suited one for Muon. This suggests that Muon's success must come from structure absent from this model, most plausibly related to smoothness.

Standard Transformers impose near-exponential decay on the influence of distant tokens, conflicting with the power-law structure of long-range dependencies in natural language. We introduce the Variable-Order Retention Transformer (\VORT{}), a memory architecture in which each ingested token is assigned a learnable fractional order \alpha_i\in[\delta,1] that governs a Grünwald–Letnikov power-law retention kernel. Because the fractional weighted sum is non-Markovian, we approximate it through a sum-of-exponentials (SOE) decomposition computed by Gauss–Laguerre quadrature on a Laplace-type integral representation of the kernel weights. Each exponential component admits a one-step Markovian recurrence at O(Sd_v) per step, where S=O(\log(T/\varepsilon)) terms suffice for \varepsilon-uniform accuracy on horizon [1,T]. Retrieval is keyed and associative via a linear-attention accumulator with an exact O(KSd_\phi d_v) -per-step recurrence. Four results are established: (i) an SOE approximation theorem with geometric convergence rate from the analyticity of the integrand after a log-change of variables; (ii) a quantisation bound valid on [\delta,1] with correct analysis near \alpha=0; (iii) a direct L^2 energy argument (Proposition) showing that for \alpha>1/2 any mixture with fixed minimum decay rate \Lambda>0 incurs L^2([1,T]) error at least N_\alpha(T)-C(\Lambda)\to\infty, with the \Lambda-dependence made explicit; and (iv) linear convergence of a gradient plasticity rule under the Polyak–Łojasiewicz condition. Two synthetic experiments confirm the architectural advantage: a Zipf-distributed retrieval benchmark and an entity label-copy task with uniform lag distribution, the latter ruling out prior-matching as an explanation for the power-law kernel's advantage.

In this thesis, we develop algorithms with theoretical guarantees for ensuring reliability and accountability of Machine Learning (ML) systems. As ML systems evolve from predictive models to generative models and autonomous agents, the landscape of trustworthy AI has shifted. This thesis introduces tools grounded in information theory, optimization, and statistical learning to mitigate bias, reduce arbitrary decisions, ensure content provenance, and evaluate LLM-driven agents in autonomous settings. Towards mitigating bias and arbitrariness in traditional ML models, we introduce a kernel-based method to achieve multiaccuracy across complex subpopulations that traditional demographic categories may overlook. We also develop methods to address predictive multiplicity, where equally accurate models yield conflicting individual predictions. We ensure the accountability in generative AI through watermarking large language models (LLMs). We characterize the information-theoretic trade-off between watermark detection and text distortion and derive optimal watermarking strategies by leveraging optimal transport and coding theory. Empirical evaluations show our watermarks achieve a superior detection-quality tradeoff across language generation and coding tasks. Finally, we evaluate autonomous LLM agents in multi-agent environments through the first simulator of a fully LLM-driven supply chain. LLM agents offer significant performance gains, outperforming human teams and reducing costs by up to 67%, but also introduce systemic risks, including costly tail events.

Machine Learning (ML) models trained on complex health surveys such as the National Health and Nutrition Examination Survey (NHANES) often ignore primary sampling units, stratification variables, and sampling weights. This practice violates the independence assumptions of standard evaluation methods. As a result, estimates become biased, uncertainty is underestimated, and fairness assessments fail to reflect population-level disparities. We propose Survey-aware Machine Learning (SaML), a nine-step guideline that incorporates survey design metadata across the ML lifecycle. Through a scoping review of 16 methodological papers, we summarize existing work on weighted model training, design-based cross-validation, and survey-adjusted performance evaluation. We also identify gaps in hyperparameter tuning and deployment. We provide task-specific guidance that clarifies which steps are required for different analytical objectives. SaML provides a checklist for valid population inference from survey data.

Crystal generative models mainly learn what stable crystals look like, with little explicit supervision for what makes them stable. We reveal a substantial representation gap between state-of-the-art crystal generative models and pretrained universal machine learning interatomic potentials (MLIPs) via energy probing, and show this gap can be closed by a simple training-time alignment. We propose Crystal REPresentation Alignment (CrystalREPA), a plug-and-play framework that aligns the atom-wise hidden states of generative encoders with frozen MLIP representations through an element-aware contrastive objective, transferring stability-aware atomistic priors with marginal training overhead and no additional inference cost. Across three generative frameworks, ten MLIP teachers, and two benchmark datasets, CrystalREPA consistently improves the thermodynamic stability, structural validity, and structural fidelity of generated crystals. Equally important, we find that an MLIP's transfer effectiveness is poorly predicted by its accuracy on standard leaderboards (e.g., Matbench Discovery) but strongly predicted by the distinguishability of its atom-wise representation space, yielding a practical, accuracy-independent criterion for selecting MLIP teachers for generative transfer. Code is available at https://github.com/Chengqian-Zhang/CrystalREPA.

Multiple technologies that measure expression levels of protein mixtures in the human body offer a potential for detection and understanding the disease. The recent increase of these technologies prompts researchers to evaluate the individual and combined utility of data generated by the technologies. In this work, we study two data sources to measure the expression of protein mixtures in the human body: whole-sample MS profiling and multiplexed protein arrays. We investigate the individual and combined utility of these technologies by learning and testing a variety of classification models on the data from a pancreatic cancer study. We show that for the combination of these two (heterogeneous) datasets, classification models that work well on one of them individually fail on the combination of the two datasets. We study and propose a class of model fusion methods that acknowledge the differences and try to reap most of the benefits from their combination.

We develop and evaluate a data-driven approach for detecting unusual (anomalous) patient-management decisions using past patient cases stored in electronic health records (EHRs). Our hypothesis is that a patient-management decision that is unusual with respect to past patient care may be due to an error and that it is worthwhile to generate an alert if such a decision is encountered. We evaluate this hypothesis using data obtained from EHRs of 4486 post-cardiac surgical patients and a subset of 222 alerts generated from the data. We base the evaluation on the opinions of a panel of experts. The results of the study support our hypothesis that the outlier-based alerting can lead to promising true alert rates. We observed true alert rates that ranged from 25% to 66% for a variety of patient-management actions, with 66% corresponding to the strongest outliers.

Molecular optimization in drug discovery aims to discover molecules with improved target properties, but practical lead optimization often requires more than high predicted scores. A useful candidate should also be actionable: it should be reachable from known molecules through a sequence of local structural modifications, providing explicit structural references for interpreting property changes within an evolving chemical series. Existing de novo and single-molecule optimization methods do not explicitly model such reachability, especially when both the target molecules and the intermediate molecules connecting them to known compounds are unknown. In this work, we formulate actionable molecular optimization as iterative expansion of a molecule-transfer graph, where nodes are molecules and edges encode matched molecular pair (MMP) relations representing localized structural differences. We propose MolWorld, a molecule world model-guided framework that uses connected local subgraphs as anchor contexts for graph expansion. Given the current graph and a candidate context, a latent molecule world model predicts the resulting local structural expansion. A context-conditioned generator then uses the molecular structures and MMP relations within selected contexts to propose candidates, learning from local graph-completion tasks. Candidates are evaluated, and those connected through verified MMP relations are incorporated into the graph, preserving reachability from the initial set. The updated graph serves as the state for subsequent optimization. Experiments on property optimization and docking-based tasks show that MolWorld discovers high-property molecules while maintaining stronger structural connectivity, supporting actionable and sequential molecular design.

A central challenge in continual learning for large language models (LLMs) is catastrophic forgetting, where adapting to new tasks can substantially degrade performance on previously learned ones. Existing projection-based methods mitigate such interference by restricting parameter updates to subspaces that are orthogonal to directions associated with past tasks. However, these methods are typically formulated under Euclidean parameter geometry, with update magnitudes and projections governed by the Frobenius norm. The recent empirical success of the Muon optimizer, which applies orthogonalized matrix updates and admits a spectral-norm interpretation, suggests that Frobenius geometry may not be the most effective choice for matrix-valued LLM parameters. Motivated by this observation, we propose Muon-OGD, a spectral-norm-aware continual learning framework that integrates Muon-style operator-norm geometry with orthogonal projection constraints. Our method formulates each update as a spectral-norm-constrained optimization problem with linear non-interference constraints, and solves it efficiently through dual iterations and Newton–Schulz matrix-sign approximations. By applying orthogonalized momentum updates that avoid protected directions associated with prior tasks, Muon-OGD aims to improve the stability–plasticity trade-off in sequential LLM adaptation. We evaluate the proposed method on standard continual learning benchmarks, TRACE, and domain-specific Coding–Math–Medical curricula using both encoder–decoder and decoder-only architectures. Empirically, Muon-OGD consistently improves over sequential fine-tuning and competitive orthogonal-gradient baselines, while remaining computationally scalable. These results suggest that spectral-norm-aware update geometry provides a practical and effective alternative to Frobenius-norm projection for continual learning in LLMs.

Preference-conditioned multi-objective reinforcement learning aims to learn a single policy that captures trade-offs across preferences, but under nonlinear scalarization the uniqueness and continuity of the preference-to-solution correspondence remain unclear. We study this problem in tabular multi-objective Markov decision processes (MDPs) using smooth Tchebycheff scalarization as a monotone utility. Under mild interior conditions on the preference set, we prove that each preference induces a unique Pareto-optimal return vector and that this vector depends Lipschitz-continuously on the preference, providing a principled foundation for preference sweeping toward dense Pareto-front coverage. To compute these targets, we formulate the problem over occupancy measures and derive Concave Mirror Descent Policy Iteration (CMDPI), which achieves an $O(1/k)$ objective-suboptimality rate. We further show that each update is equivalent to solving a Kullback-Leibler-regularized MDP with the previous policy as reference, yielding a policy-iteration interpretation and finite-iterate policy continuity across preferences. We instantiate the update as a deep actor-critic algorithm preserving previous-policy regularization. On eight MO-Gymnasium tasks, it achieves the best average hypervolume rank among recent baselines and strong expected-utility performance. Continuous-control experiments indicate gains beyond the discrete-action setting.

Fourier Neural Operators (FNOs) can greatly accelerate PDE simulation, but they are often used without formal guarantees that they preserve basic physical structure. We show that, once the trained weights and grid are fixed, the spectral convolution in an FNO is a linear map. As a result, the full forward pass is piecewise-linear and can be represented exactly in Z3's linear real arithmetic. We study two encodings. The exact encoding compiles the spectral convolution into a dense matrix multiplication, which is sound for both proofs and counterexamples. The lighter frozen encoding replaces the spectral path with a constant, making it faster but approximate. On 10 small FNO surrogates for 1D advection-diffusion-reaction (85 to 117 parameters, grids 8 to 32), the exact encoding gives 2 sound positivity proofs on linear (ReLU-free) models, 5 sound positivity counterexamples, and 10 sound mass-violation counterexamples; the remaining 3 positivity queries on ReLU models time out. For mass non-increase, Z3 finds worse counterexamples than both gradient-based falsification and Monte Carlo on 7 of 10 models. The frozen encoding scales to grid size 64 with sub-second positivity checks, but it no longer provides certificates for the original FNO. Overall, the results make the soundness–scalability tradeoff explicit and point to what is needed for formal verification of production-scale neural operators.

Large Reasoning Models possess remarkable capabilities for self-correction in general domain; however, they frequently struggle to recover from unsafe reasoning trajectories under adversarial attacks. Existing alignment methods attempt to mitigate this vulnerability by fine-tuning the model on expert data including reflection traces or adversarial prefixes. Crucially, these approaches are often hindered by static training data which inevitably deviate from model's dynamic, on-policy reasoning traces, resulting in model hardly covering its vast generation space and learning to recover from its own failures. To bridge this gap, we propose Self-ReSET, a pure reinforcement learning framework designed to equip LRMs with the intrinsic capacity to recover from their own safety error trajectories, which are subsequently reused as an initial state for reinforcement learning. Extensive experiments across various LRMs and benchmarks demonstrate that Self-ReSET significantly enhances robustness against adversarial attacks especially out-of-distribution (OOD) jailbreak prompts while maintaining general utility, along with efficient data utilization. Further analysis reveals that our method effectively fosters self-recovery patterns, enabling models to better identify and recover from unsafe intermediate error states back to benign paths. Our codes and data are available at https://github.com/Ing1024/Self-ReSET.

Coupled spatiotemporal forecasting is important for predicting the future evolution of multiple interacting dynamical systems, such as in climate models. However, existing methods are severely constrained by the persistent bottleneck of compounding errors. In coupled systems, errors from each subsystem simulator propagate and amplify one another, a phenomenon we term Reciprocal Error Amplification, leading to a rapid collapse of long-range predictions. To address this challenge, we propose a universal framework called PnP-Corrector (Plug-and-Play Corrector). The core idea of our framework is to decouple the physical simulation from the error correction process: it freezes pre-trained physics simulation engines and exclusively trains a correction agent to proactively counteract the systematic biases emerging from the coupled system. Furthermore, we design an efficient predictive model architecture, DSLCast, to serve as the backbone of this framework. Extensive experiments demonstrate that our method significantly enhances the long-term stability and accuracy of coupled forecasting systems. For instance, in the challenging task of a 300-day global ocean-atmosphere coupled forecast, our PnP-Corrector framework reduces the prediction error of the baseline model by 28% and surpasses state-of-the-art models on several key metrics.