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arXiv2026

Differentiable Hybrid Modelling for Learning and Optimising Chemical Transport Processes from Experimental Data

Transport models underpin the design and optimisation of chemical processes, yet their constitutive laws are typically hand-picked, their experimental initial conditions are assumed exact, and their computational cost restricts optimisation to a handful of process variables. Here we introduce a differentiable hybrid modelling framework that embeds neural networks within a GPU-accelerated population balance equation solver to discover constitutive laws and assimilate initial conditions directly from experimental crystallisation data. Using thirteen real experiments with multi-dimensional size and shape measurements, we show that treating measured initial conditions as exact yields a physically inconsistent rate law despite improved predictive accuracy, whereas assimilating them recovers a physically consistent, non-linear law and reduces trajectory error sevenfold relative to conventional modelling. End-to-end differentiability further enables gradient-based optimisation of high-dimensional operating profiles, identifying a 300-variable temperature profile that reduces crystal aspect ratio by 25% at constant mass, facilitating superior product attributes. Our framework augments, rather than replaces, mechanistic modelling, offering a general route to learning transport models from data and optimising processes with them.

cs.CE↗

arXiv2026

Protocol effects on feature-based hardware-Trojan detection across Trust-Hub families

Trust-Hub reuses host circuits: several files differ mainly in the inserted Trojan. When gates from sibling variants enter both training and test folds, a detector can benefit from host logic it has already seen. We measure that effect instead of proposing another classifier. The corpus contains 49,124 gates from 16 netlists grouped into five host families. We left the parser, 36 gate features, class weighting, model settings, threshold, and family-level aggregation unchanged and altered one choice: the test boundary. The three settings draw test gates from the pooled corpus, withhold a complete netlist, or withhold every variant of one host. The choice matters. Random forest records F1/AP of 0.914/0.978 with pooled gates, 0.636/0.851 with one netlist held out, and 0.460/0.577 with a host family held out. XGBoost falls from 0.946/0.976 to 0.464/0.544 across the same comparison. Logistic regression loses AP, although its fixed-threshold F1 is not monotonic. Each family shows the same pooled-to-family direction. Feature removal, repeated model and simulator seeds, score normalization, parser-related exclusions, and a smaller sample change the size of the gap without reversing it. Aggregation also matters: a gate-weighted average is dominated by the larger ISCAS files, so the headline values give each host family one vote. Bootstrap and jackknife summaries keep the gap positive, but their folds reuse training families. We treat the five family rows as descriptive evidence rather than independent trials. Five host families are too few for a population claim, and the experiment says nothing about transfer to a new cell library or an industrial design. It supports a narrower conclusion: sibling benchmark variants can inflate apparent transfer. Benchmarks with several variants of one host circuit should report family-aware holdouts and all five family results beside pooled scores.

cs.LG↗

arXiv2026

SUN: Reaching for Novelty in Reinforcement Learning

Exploration in reinforcement learning (RL) remains a fundamental challenge. Recent goal-conditioned RL strategies (which select goals to encourage broader state coverage) have shown promising results, but none scores a goal by novelty and reachability jointly: the two signals are traded off by hand, applied in sequence, or one is neglected outright. In this paper, we introduce a reachability-aware goal-selection framework that explicitly integrates these two aspects, and that can be seamlessly incorporated into any off-policy RL algorithm. To this aim, we propose SUccessor-to-Novelty (SUN), an indicator derived from successor value functions to identify goals that are both novel and reachable. We prove that SUN is the value of a count-scaled goal-reaching reward, bounds short-horizon hitting probabilities, and rejects unreachable goals. We further present an adaptive goal-selection strategy that leverages these properties, along with an accurate yet lightweight pseudocount to avoid the overhead of classic methods. We back up all our claims with thorough benchmarks: SUN consistently outperforms state-of-the-art methods in standard and novel environments with unreachable or hard-to-reach states, irreversible transitions, obstacles, mazes, and unbounded spaces. Code at https://github.com/sparisi/rl-anvil

cs.LG↗

arXiv2026

Probabilistic Multi-Agent Aircraft Landing Time Prediction

Accurate and reliable aircraft landing time prediction is essential for effective resource allocation in air traffic management. However, the inherent uncertainty of aircraft trajectories and traffic flows poses significant challenges to both prediction accuracy and trustworthiness. Therefore, prediction models should not only provide point estimates of aircraft landing times but also the uncertainties associated with these predictions. Furthermore, aircraft trajectories are frequently influenced by the presence of nearby aircraft through air traffic control interventions such as radar vectoring. Consequently, landing time prediction models must account for multi-agent interactions in the airspace. In this work, we propose a probabilistic multi-agent aircraft landing time prediction framework that provides the landing times of multiple aircraft as distributions. We evaluate the proposed framework using an air traffic surveillance dataset collected from the terminal airspace of the Incheon International Airport in South Korea. The results demonstrate that the proposed model achieves higher prediction accuracy than the baselines and quantifies the associated uncertainties of its outcomes. In addition, the model uncovered underlying patterns in air traffic control through its attention scores, thereby enhancing explainability.

cs.MA↗

arXiv2026

Solving the Offline and Online Min-Max Problem of Non-smooth Submodular-Concave Functions: A Zeroth-Order Approach

We consider max-min and min-max problems with objective functions that are possibly non-smooth, submodular with respect to the minimiser and concave with respect to the maximiser. We investigate the performance of a zeroth-order method applied to this problem. The method is based on the subgradient of the Lovász extension of the objective function with respect to the minimiser and based on Gaussian smoothing to estimate the smoothed function gradient with respect to the maximiser. In expectation sense, we prove the convergence of the algorithm to an $ε$-saddle point in the offline case. Moreover, we show that, in the expectation sense, in the online setting, the algorithm achieves $O(\sqrt{N(1+\bar{P}_N)})$ online duality gap, where $N$ is the number of iterations and $\bar{P}_N$ is the path length of the sequence of optimal decisions. The complexity analysis and hyperparameter selection are presented for all the cases. The theoretical results are illustrated via numerical examples.

math.OC↗

arXiv2026

Identification of Bivariate Causal Directionality Based on Anticipated Asymmetric Geometries

Identification of causal directionality in bivariate numerical data is a fundamental research problem with important practical implications. This paper presents two alternative methods to identify direction of causation by considering conditional distributions: (1) Anticipated Asymmetric Geometries (AAG) and (2) Monotonicity Index (MI). The AAG method compares the actual conditional distributions to anticipated ones along two variables. Different comparison metrics, such as Pearson correlation, cosine distance, Hellinger distance, Jaccard index, Jeffreys divergence, K-L divergence, K-S distance, MAE, MSE, mutual information, and Wasserstein distance have been evaluated. Anticipated distributions have been projected as normal based on dual response statistics: mean and standard deviation. The MI method compares the calculated monotonicity indexes of the gradients of conditional distributions along two axes and exhibits count of gradient sign changes. Both methods assume stochastic properties of the bivariate data and exploit anticipated unimodality of conditional distributions of the effect. The proposed methods are straightforward and include only a limited number of hyperparameters that affect the accuracy of the identification. For a given set of hyperparameters, both the AAG and MI methods provide a unique, deterministic solution. To address sensitivity to hyperparameters, tuning has been done by utilizing a full factorial Design of Experiment. It turns out that the AAG method outperforms MI, achieving top weighted accuracies of 82.7% with simple tuning and 84.4% with size-adaptive tuning, compared with 81.6% for GRCI or 82.0% for CAREFL-H on the 99 pairs of the Tubingen real-world cause-effect examples. To evaluate the decisiveness of the identification method, a decision tree was fitted on the input data's symmetrical bivariate statistics to detect misclassified cases.

cs.LG↗

arXiv2026

Kähler landscapes for complex neural network descents and guarantees including a search and destroy of the Calabi-Yau manifold

We study landscapes for complex-parameterized networks. Our approach is motivated with an information-theoretic manifold perspective of the parameter and via classical optimization guarantees although of complex geometric variety such as through Dolbeault asymptotics. The descent path admits a Kähler information metric under a cross-entropy via the Wirtinger Hessian on the log-likelihood potential. We restrict attention to a descent update rule with natural gradient descent via a differentiated loss scaled by the inverse metric, so the descent path remains in the holomorphic tangent bundle. We emphasize Calabi-Yau information manifolds which profane theoretical guarantees via an ill-curvature-conditioned landscape. We focus on Calabi-Yau metrics specifically in a non-compact setting with a global potential, so defined geometrically rather than invoking the topological requirements of the Calabi conjecture. In non-compact settings, we can write the metric determinant with respect to a background in terms of a pluriharmonic or real-valued function. Under bounded, nonuniform, and almost low-rank assumptions, we get a partial eigenvalue blow-up effect. In an empirical setting, a Ricci-flat metric will not form, but the blow-up effect is a local condition and can partially hold empirically on open sets. We isolate the Calabi-Yau case in a theoretical setting, and we counteract the corrupted geometries under regularization. Moreover, it has been discovered that negative curvature subverts the loss landscape, specifically sectional curvature, so we expand on this and draw interconnections to negative-definite Ricci curvature. Our arguments primarily exist via geometric analysis, although we establish roots in deep learning theory such as through asymptotics at initialization and connections through failure modes of neural network guarantees under vanishing and negative Ricci curvature.

cs.LG↗

arXiv2026

Risk-Conditioned Fine-Tuning of Large Language Models

Large Language Models (LLMs) are increasingly deployed in settings where rare but severe harmful generations can have significant consequences. Existing Risk-Averse RLHF addresses this issue by optimizing Conditional Value-at-Risk (CVaR), but it trains policies for fixed risk levels and therefore cannot adjust the desired degree of risk aversion at inference time. In this paper, we propose risk-conditioned RLHF, a framework that trains a single policy that provides a continuous risk-control interface, enabling users to select different degrees of risk aversion without retraining or deploying multiple risk-specific models. Experiments across multiple benchmarks demonstrate that a single risk-conditioned policy can adapt to different risk levels at inference time, enabling more flexible and risk-aware LLM deployment.

cs.LG↗

arXiv2026

Target-Guided Selective Reweighting for Physics-Informed Neural Network Inverse Problems: A Transfer Learning Approach

Physics-informed neural networks (PINNs) often face ill-posed optimization, competing losses, and parameter compensation in partial differential equation (PDE) inverse problems. Transfer learning can reuse source-task representations, but direct fine-tuning may induce negative transfer when source and target physics differ, leading to low field error but inaccurate parameter recovery. To address this issue, we propose Target-Guided Selective Reweighting PINN (TGSR-PINN), a target-evidence-driven representation correction method for PINN inverse transfer learning. TGSR-PINN transfers source network weights and biases but initializes target physical parameters independently. After target short adaptation, it scores neurons using first-order Taylor sensitivity and pre-activation variance on fixed batches. These scores are converted into continuous weak-adaptation signals using a Gaussian mixture model with rank fallback. TGSR-PINN then applies bounded selective soft decay to the corresponding input weight rows and biases without pruning or resetting them. Experiments on a zero-source high-Péclet inflow-outflow problem with nonzero Dirichlet data and an outflow boundary layer, Allen-Cahn to Burgers cross-PDE transfer, and 5\%-noise reaction-diffusion inverse problems show that TGSR-PINN improves parameter recovery while maintaining low field error. Ablation studies indicate that neuron target scoring, weak-adaptation estimation, layer protection, and selective soft decay jointly contribute to the observed benefits.

cs.LG↗

arXiv2026

TACS: Trajectory-Aware Candidate Selection for LLM Jailbreak Suffix Optimization

Gradient-based jailbreak suffix optimization methods typically update the suffix by retaining the candidate with the lowest current loss. We show that this seemingly natural design is fundamentally myopic: candidates that look better under the current-step proxy often fail to produce better jailbreak outcomes later in the search, revealing a form of selection-stage reward hacking. This suggests that candidate selection, rather than candidate generation alone, is a hidden bottleneck in suffix optimization. To address this issue, we propose TACS, a trajectory-aware candidate selection framework for jailbreak suffix optimization. Instead of selecting candidates solely by their immediate loss, TACS augments per-step evaluation with a trajectory-aware proxy and stabilizes selection with reference-policy regularization and a discriminator-estimated chi-squared correction, encouraging choices that remain effective beyond the current step. Experiments on HarmBench show that TACS consistently outperforms strong baselines under the same search budget, substantially improving attack success rates while exhibiting more stable optimization behavior throughout the search. Our findings highlight that mitigating selection-stage reward hacking caused by myopic candidate selection is critical for improving jailbreak suffix optimization.

cs.CL↗

arXiv2026

Online Estimation of Dynamic Origin-Destination Matrices Using Reinforcement Learning with Link-Flow Propagation Guidance

Dynamic origin-destination (OD) matrix estimation calibrates time-dependent input demand for simulations to reproduce observed link flows. Reinforcement learning is well suited to online estimation because a trained policy estimates demand in a single evaluation, but varying target flows complicate learning from aggregate rewards. We propose reinforcement learning with link-flow propagation guidance (LFPG-RL), combining simulated vehicle propagation records with downstream errors to guide individual OD components. Using 250 weekday link-flow trajectories from a Melbourne arterial network, LFPG-RL achieves a mean test root mean squared error (RMSE) of 7.41 vehicles per 15-minute interval, mean absolute percentage error of 31.24%, and Pearson correlation of 0.987. Comparisons with optimisation, filtering and reinforcement learning without guidance show a 40.1% RMSE reduction over the strongest baseline, gradient descent with propagation guidance. LFPG-RL enables rapid demand updates that keep traffic simulations consistent with observed conditions, supporting the evaluation of traffic management strategies.

cs.LG↗

arXiv2026

Are Near-Tied LLM Rankings Robust to Family-DIF-Guided Benchmark Recomposition?

Small leaderboard gaps are often interpreted as evidence that one language model is better than another, but their sign may depend on which benchmark items are included. We test this using item-level responses from five benchmarks and a family-label-free spectral approximation to multidimensional item-response theory (MIRT). In owner-disjoint folds, one owner half identifies items with low residual differential item functioning across model families (low-DIF). These items are used to score models in the other half with frozen weights that preserve the benchmark's composition across metadata-defined item groups and easiness strata. Equally short matched-random subtests provide a baseline for variation due to item subsampling. Full-benchmark and low-DIF rankings remain strongly correlated ($τ_b=.900$--$.948$). Yet in four of five benchmarks, 30.9--47.1\% of cross-family pairs initially within one percentage point reverse order, exceeding their matched-random medians by 16.9--28.6 percentage points (all $p=.001$). The fifth benchmark shows no reliable excess ($-0.9$ points, $p=.689$). The pattern survives all pre-specified population perturbations, and residual item--family signatures replicate across owner halves; however, no family shows a consistent advantage across benchmarks. Thus, globally stable rankings can still leave individual near-tie orderings sensitive to benchmark composition, and sub-one-point leaderboard gaps should be accompanied by evidence that the implied ordering is composition-robust.

cs.CL↗

arXiv2026

Generative Nested Sampling of Atomistic Thermodynamic Landscapes

Nested sampling (NS) resolves the thermodynamics of an atomistic system from a single simulation, but its practical reach is limited by the Markov-chain updates needed to decorrelate walkers within each likelihood-constrained ensemble. Flow-based NS has reduced this bottleneck for gravitational-wave (GW) inference, yet its transfer to atomistic systems is not merely a change of application. Comparing a GW150914-like binary-black-hole likelihood with an eight-particle two-dimensional Lennard-Jones (LJ) system of comparable dimensionality, we show that the two landscapes differ fundamentally: atomistic multimodality is discrete and combinatorial, generated by particle permutations separated by hard collision walls, and its coordinate coupling is dense and collective, whereas the GW posterior exhibits smooth degeneracies and localized parameter coupling. Guided by this diagnosis, we introduce NS-Flows: a single conditional normalizing flow, conditioned on the NS energy bound and trained on a sliding window of recent live sets, that replaces MCMC by direct parallel draws corrected by importance-weighted rejection resampling. Live sets supply the data self-consistently, allowing flow training without structured priors or a pre-existing dataset. For LJ disks under periodic boundary conditions, the algorithm can reduce energy evaluations by two orders of magnitude and wall-clock time by about 30%, an advantage that becomes more favorable as the cost of the potential grows. The flow's generative efficiency further acts as a physical diagnostic: it varies non-monotonically along the annealing trajectory, is lowest in the dense disordered regime, and is quantitatively captured by the constrained ensemble's internal mode complexity together with target drift across the training window, identifying liquid-like ensembles, not prior-target separation, as the hard case for current flow architectures.

cond-mat.stat-mech↗

arXiv2026

Shallow neural network approximation in mixed Sobolev spaces

We investigate the best $L_2$ approximation of mixed Sobolev spaces by shallow neural networks with $n$ neurons and general activation functions. We first establish an activation-independent Fourier-block principle: if an activation has univariate approximation order $ρ$ in the sense of the Fourier-block property, then the global approximation rate has algebraic order $\min\{α,ρ\}$ for target functions of mixed smoothness $α$, up to explicit logarithmic factors. To verify this property for concrete activations, we introduce a structured univariate approximation condition that implies the Fourier-block property with explicit parameters. For $\mathrm{ReLU}^k$, a matching algebraic lower bound identifies $\min\{α,k+1\}$ as the optimal algebraic approximation exponent in any dimension, up to logarithmic factors in the upper bound. The framework also yields the exponent $\min\{α,k+1\}$ for cardinal B-splines and soft-$\mathrm{ReLU}^k$, and the full mixed-smoothness exponent $α$ for ELU and cosine activations, again up to logarithmic~factors.

math.NA↗

arXiv2026

Decomposition-Guided Diffusion Language Models for Inertial Confinement Fusion Prediction

Inertial confinement fusion (ICF) is a leading pathway toward clean energy, but each shot at the National Ignition Facility costs on the order of one million dollars, making accurate AI surrogates a high-value target. We study exogenous-driven ICF waveform prediction, where a 512-step neutron-rate diagnostic must be inferred directly from a laser pulse and target design parameters, with no historical response observed. The regime stresses standard time-series predictors with temporal sparsity (picosecond peak in a nanosecond window), input-output scale mismatch (under 300 real shots), and peak sensitivity (picosecond timing). We propose ICF-DLM, to our knowledge the first LM-based ICF predictor, combining (i) a physics-typed decomposition into yield $Y_{DT}$, peak timing $t_{\mathrm{peak}}$, and local waveform $w_{\mathrm{local}}$; (ii) bidirectional denoising that defers commitment to peak location; and (iii) a physics-driven PPO reward re-injecting metric structure across numeric tokens. On ICFBench (50K simulations + 232 experimental shots), ICF-DLM cuts peak-timing error from 11.6 to 9.2 steps over a matched autoregressive LLaMA-3-8B and outperforms classical sequence models and LLM-based time-series predictors. Beyond ICF, the recipe shows potential to address science domains with low data and sparse events.

cs.LG↗

arXiv2026

MoEMB: Scaling Universal Multimodal Embeddings with Efficient Mixture-of-Experts Models

Universal multimodal embedding (UME) increasingly demands encoder's capacity for handling a broad range of tasks and modalities with increased complexity. Prior scaling methods either increase the representation size, retrieval effort, or scales the encoder into a heavy multimodal LLM. Recent works, such as Think-Then-Embed (TTE), explore scaling via reasoning tokens. However, embedding models are hard to scale up: increasing parameters directly tradeoffs for the large training batch size that contrastive learning needs, and retrieval has to be served under tight latency. Moreover, UME tasks are diverse in complexity, where scaling up embedders can bring significant redundant computation. In this work, we propose MOEMB, which instead scales UME along the expert axis through mixture-of-experts (MoE), growing encoder capacity while preserving single-vector, non-autoregressive encoding. Through a systematic study of the design space and training recipes for MoE-based UME, MoEMB sets a new state of the art on both MMEB-V2 and MRMR among models trained on public MMEB-family data: with only 3B active parameters, MoEMB surpasses TTE-based methods with >4x active parameters, using significantly less computes. To further improve the scalability and efficiency, we conduct the first comprehensive study of adaptive computation for MoE-based embedding, spanning diverse strategies across training-based and inference-only methods. Together, these results support expert scaling as an effective and efficient direction for UME, with adaptive computation further improving efficiency for MLLM-based embedding models towards large-scale retrieval and recommendation systems.

cs.LG↗

arXiv2026

Process-Aware AI for Rainfall-Runoff Modeling: A Mass-Conserving Neural Framework with Hydrological Process Constraints

Machine learning models can achieve high predictive accuracy in hydrological applications but often lack physical interpretability. The Mass-Conserving Perceptron (MCP) provides a physics-aware artificial intelligence (AI) framework that enforces conservation principles while allowing hydrological process relationships to be learned from data. In this study, we investigate how progressively embedding physically meaningful representations of hydrological processes within a single MCP storage unit improves predictive skill and interpretability in rainfall-runoff modeling. Starting from a minimal MCP formulation, we sequentially introduce bounded soil storage, state-dependent conductivity, variable porosity, infiltration capacity, surface ponding, vertical drainage, and nonlinear water-table dynamics. The resulting hierarchy of process-aware MCP models is evaluated across 15 catchments spanning five hydroclimatic regions of the continental United States using daily streamflow prediction as the target. Results show that progressively augmenting the internal physical structure of the MCP unit generally improves predictive performance. The influence of these process representations is strongly hydroclimate dependent: vertical drainage substantially improves model skill in arid and snow-dominated basins but reduces performance in rainfall-dominated regions, while surface ponding has comparatively small effects. The best-performing MCP configurations approach the predictive skill of a Long Short-Term Memory benchmark while maintaining explicit physical interpretability. These results demonstrate that embedding hydrological process constraints within AI architectures provides a promising pathway toward interpretable and process-aware rainfall-runoff modeling.

cs.LG↗

arXiv2026

PAC-CF: Calibrating Irreversible Frontier Pruning in LLM-Guided Search

LLM-guided search explores multiple candidate trajectories, but at substantial test-time cost. Pruning low-scoring frontier candidates can control this cost, yet it also turns potentially biased evaluator scores into irreversible decisions: systematic ranking errors can persist under repeated scoring and remove useful branches. We propose Probably Approximately Correct Conformal Filtering (PAC-CF). Its fixed-frontier analysis formulates elimination as an $(\varepsilon,δ)$-PAC problem under bounded evaluator bias; its operational rule separately calibrates a score-gap threshold on held-out tasks by running the original controller without PAC-CF and using post-search verifier labels to measure the deficit of solution-preserving candidates relative to the frontier leader. Conditional on exchangeable native-controller tasks with nonempty protected exposure, conformal calibration gives finite-sample coverage for retaining at least one verifier-defined valid continuation at every protected frontier on the native trajectory. At deployment, PAC-CF removes only candidates whose gap from the highest frontier score exceeds the frozen threshold. We evaluate PAC-CF across three domains, five controllers, and four request budgets from B100 to B500. In the cross-domain/controller macro averages, the point estimates for all three workload measures are lower at every budget; the paired-bootstrap 95\% confidence interval for utility excludes zero at B100 and B200. For pruning-aware ToolTree, the full-test-set cross-domain utility difference is $+4.38$ points at each tested budget; on the natural-termination sensitivity cohort, physical requests decrease by $18.94$--$18.95\%$ and end-to-end token usage by $23.57$--$23.76\%$.

cs.LG↗