Papers

A company's financial statements over many years must be assembled from many filings. Each filing may rename, combine, split or move its lines, and restates only the last two or three years to match. Filings provide no consistent, machine-readable mapping between successive statements, and neither a line's label nor its XBRL tag is fixed. We treat the reconstruction as an optimization problem. A tag that keeps its numbers from one filing to the next is taken to be the same line, and such runs are joined into strands before any edit is weighed. At each boundary between filings, the candidate edits that pass the check their kind requires are listed, each with the strand endpoints it would explain and a price for how much it asks the reader to believe beyond what the filings show. An integer program picks the cheapest set of the listed edits that accounts for every line exactly once, and the chosen edits trace each line through the filings. The result is a statement whose rows follow one line across every year, comparable within each filing's restated window and marked where a number was restated or derived, in any filing's layout, with each number cited to the filing that stated it and each declared total re-checked. On 200 companies drawn at random, 99.9% of the totals that can be checked add up. Among the 124 with a usable vendor comparison, the lines the method follows agree with the vendor's series on 96% of the cells both fill, reach 10% more cells than a tag alone and agree with the vendor on 90% of those. The method also yields a record of what each company changed in its reporting.

Fast and accurate simulation of hemodynamic behavior within vascular networks is essential for numerous clinical applications. However, obtaining high-quality and computationally efficient flow measurements across complex vascular networks remains challenging. To address this, we first decompose the vascular network into a set of bifurcation units and then develop an operator network capable of mapping unit-specific parameters to the local solution fields of each bifurcation unit. By lumping the Windkessel-model outlet parameters and incorporating inlet boundary conditions from the solution of parent units, the flow and pressure fields can be rapidly approximated. Subsequently, operator-network-driven Schwarz waveform relaxation is applied across bifurcation units to correct discontinuities and improve numerical accuracy. On 7-segment and 55-segment arterial tree models, the proposed method achieves $13\times$ to $17\times$ wall-clock speedups over conventional 1D numerical simulation, with relative $L^2$ errors of 1% in both pressure and velocity. The resulting pulse wave velocity biomarkers agree with the conventional reference to within 1–2%, and the same trained operator generalizes to different tree-like 1D vascular network topologies.

Pickup trucks account for 14% of new light-duty vehicles produced in the United States, yet are among the least aerodynamic. Their open cargo bed adds a flow absent from existing automotive aerodynamics datasets such as DrivAerML and SHIFT-SUV: the shear layer leaving the cab roof passes over a recirculating bed flow before separating again at the tailgate. The resulting drag lowers fuel efficiency, raises emissions and limits the range of electric trucks. Scale-resolved Computational Fluid Dynamics (CFD) is too costly for broad design exploration; neural surrogates can predict flow features at a fraction of that cost, provided they are trained on large-scale, high-fidelity, domain-specific data. We introduce SHIFT-Truck, the first such dataset for pickup trucks. It comprises 1,000 Spalart-Allmaras delayed detached-eddy simulations (SA-DDES) of a reference pickup geometry morphed across 17 shape parameters. Each case is run on a mesh of about 100 million cells at a Reynolds number of $1.4 \times 10^7$ and released with time-averaged surface pressure, wall shear stress, volumetric pressure and velocity. The setup is verified by grid refinement and repeated runs, and checked against wind-tunnel measurements. We define geometry-grouped splits and benchmark four neural surrogates, DoMINO, GeoTransolver, AB-UPT and SMART, on surface and volume tracks. SHIFT-Truck also introduces controlled distribution shifts in the operating point, the input surface discretization and the vehicle archetype. Models with strong in-distribution performance can degrade substantially under these shifts: operating-condition changes expose failures to infer speed dependence, while tessellation and cross-vehicle shifts reveal markedly different robustness across architectures. SHIFT-Truck is thus a benchmark not only for surrogate accuracy but also for generalization across physical and numerical distributions.

Frontier LLMs are increasingly used to automate scientific research through iterative search. We distinguish idea-driven search from solution-driven search and identify three core challenges: organizing evolving research ideas, selecting promising directions, and maintaining alignment between ideas and their implementations. To address these challenges, we introduce the Agentic Idea Manager (AIM), a fully autonomous framework for managing and exploring research directions in idea-driven automated research. Inspired by Bayesian optimization, AIM uses an Agentic Surrogate and an Agentic Acquisition mechanism to organize discovered ideas and guide their selection. A Solution Auditor maintains idea-solution integrity, while a Resource Planner adaptively allocates the remaining experimental budget across parallel search branches. Experiments on 10 AutoLab benchmark tasks show that AIM surpasses the strongest baseline by 1.6 percentage points on System Optimization tasks and 4.9 percentage points on long-horizon Model Development & CUDA tasks. Notably, AIM reaches the best baseline performance up to 3.1x faster in wall-clock time. We further provide a theoretical analysis of when searching over ideas becomes beneficial. Our analysis shows that explicit idea-level allocation makes semantic coverage directly controllable, and that broader coverage becomes increasingly valuable when competitive research directions are sparse among many plausible alternatives. Project Page: https://imhgchoi.github.io/agentic-idea-manager/

Mechanical metamaterials owe some of their exotic effective properties to microstructural instabilities such as buckling and pattern transformation. Their fine-scale geometry, combined with the interplay of local and nonlocal effects, renders direct numerical simulation (DNS) prohibitively expensive, if not intractable. Micromorphic computational homogenization~\citep{Rokos2019} has been proposed to make macroscopic simulations feasible: a representative volume element (RVE) carrying patterning fluctuation fields resolves the microscale, while an effective micromorphic continuum describes the macroscale. Such simulations nevertheless remain costly, since the RVE problem and its associated tangent problems must be solved at every macroscopic integration point, which becomes prohibitive, especially in three dimensions. We therefore propose a reduced order model for the microscopic problem, combining proper orthogonal decomposition with a hyperreduction method tailored to the micromorphic setting. Two numerical examples quantify the reduced basis and hyperreduction errors and discuss the offline costs and attainable online speed-ups. The results show that this approach can enable engineering-scale large deformation analysis of mechanical metamaterials.

Ship structural vibrations contribute to noise, fatigue, and equipment damage, while dynamic-compliance topology optimization can produce pathological designs near resonance. This study extends neural-reparameterized topology optimization using a convolutional Kolmogorov-Arnold network (KATO) to forced-vibration design with active input power (AIP) as the objective. Applications include a 100 Hz engine-supporting deck panel and an 18 Hz thruster foundation frame. Helmholtz PDE filtering and Heaviside projection control feature sizes and manufacturing tolerance. Across both deck families, all eight optimized layouts reduce AIP relative to size-optimized references and, after finite-depth extrusion, also achieve lower static compliance. For unrestricted, manufacturing-aware, and stress-aware frame variants, KATO matches GCMMA in AIP within 0.5 dB while yielding 22-36x lower static compliance after matched-volume binary re-analysis. In a near-resonant 300 Hz case, both methods reduce initial AIP by more than 32 dB; KATO maintains a connected design, achieves 59x lower binary static compliance, and reduces maximum AIP over 1-500 Hz by 2.7 dB. KATO runs 6.4-10.4x faster than GCMMA for the implemented stress-aware formulations. The results demonstrate neural AIP-driven topology optimization as an efficient approach for designing connected, feature-size-controlled ship structures with improved forced-vibration performance.

The liquidity providers of most typical automated market makers (AMMs) are passive and known to suffer from adverse selection. AMMs traditionally rely on trades executed on them to sync the price with external markets (and a notion of fair value thereof). As a result, when an external fair value moves, arbitrageurs trade on AMMs to pick off their stale quotes. A recent approach termed proprietary automated market makers (propAMMs) emerged as a response in 2024: these on-chain programs instead have their singular operator quote from its own inventory, repricing without a trade via efficiently provided price updates. By 2026, propAMMs accounted for more than half of SOL/USDC volume on Solana. We present the first year-long longitudinal measurement of propAMMs on Solana, Base and Monad, and decode the on-chain logic of the dominant propAMM on Base. We find that two seconds after a fill, propAMMs earn 0.37 bps on Solana and 1.19 bps on Base, while AMMs lose 0.22 and 0.62 bps. We empirically quantify and classify their edge as stemming from four factors: propAMMs continuously reprice rather than waiting for a trade, they charge for the source-dependent risk each counterparty might bring, they avoid cross-venue arbitrage from other on-chain markets (such as other AMMs), and they spoof by filling trades at a worse price than they quote. Finally, we show that on our proxy for retail flow (i.e., fills that arrive when the reference price is not moving) propAMMs collect 0.26 bps on Solana where AMMs collect 2.59 bps, indicating that they offer better prices for short-term uninformed flow.

IoT terminals served by LEO satellite constellations transmit data to passing satellites in discrete uplink windows. That data is delivered to buyers only when the satellite reaches a ground station. This store-and-forward structure makes the achievable price a discontinuous function of the delivery completeness threshold (a phenomenon we call a pricing cliff) and creates a geographic pricing asymmetry between polar and equatorial terminals that depends on constellation size. We present an integrated pricing model combining a full SGP4 orbital simulation of the deployed Kinéis constellation with a buffer flow model and a value decay framework with decay constants derived from operational decision-window timescales in the application literature and anchored to observed satellite imagery market prices. We show that polar and equatorial terminals are dominated by structurally different latency components requiring different infrastructure interventions, formally characterize the pricing cliff phenomenon and its commercial significance, and derive a geographic pricing premium that is exactly independent of the residual value assumption. Going from 1 to 25 satellites reduces the polar–equatorial premium by 25x, with diminishing returns beyond n=10; at full constellation size the premium falls below 1% of peak data value and remains below 1.5% across the full plausible range of buyer urgency.

Power systems with increasing variable renewable generation face greater uncertainty in scheduling and balancing. Intraday and balancing electricity markets facilitate position adjustments and real-time balancing close to delivery. As delivery approaches, continuous intraday market participants exposed to imbalance settlement adjust their positions by trading additional volumes to reduce their imbalance exposure. We conjecture that positions remaining open after intraday trading, together with demand and supply uncertainties affecting physical market participants, influence price formation in the balancing market. This cross-market interaction is, however, rarely studied. To understand this interaction, this paper uses probabilistic modeling to examine how intraday orderbook information reflects subsequent imbalance price formation in Germany and Austria. We compare orderbook representations based on open, high, low, close, and volume, Volume-Weighted Average Price (VWAP), and last mid price across multiple horizons. Each representation is evaluated using the self product, neighboring products, and the product from the neighboring country. We then compare the best orderbook setting with fundamental feature sets and their combinations, followed by an ablation study of the available training history. We show that VWAP with neighboring products provides the best performance in both countries. Combining orderbook and fundamental information reduces testing loss in Germany but increases it in Austria. Using all available observations provides the best overall performance, while excluding 2022 can reduce loss for extreme price samples. These results reveal and help explain country-dependent interactions between the intraday and balancing markets.

Inverse design of physical systems (molecules, devices, microstructures) often reduces to optimizing a high-dimensional structure against an expensive black-box simulator. Direct search is difficult because the space is non-Euclidean, feasibility is hard to encode, and each evaluation is expensive. We present Co-PiLOT, a latent optimization approach that maps candidates through a generative encoder-decoder, uses the decoder as a learned validity prior, and searches the latent space with physics-informed black-box optimization. The framework is applied on the inverse design of magnesium alloy microstructure/texture. We develop a vision transformer based-encoder; paired with latent diffusion, diffusion transformer and rectified-flow transformer-based decoders on $\sim80{,}000$ EBSD-derived microstructure dataset to learn a minimal bottleneck, $z$. The ViT-FMDiT model ($z$=$768$) reconstructs high-fidelity microstructure images (FID $27.86$, MS-SSIM $0.178$), which our self-segmenting orientation codec converts into input grids for crystal plasticity solver. Finally, we introduce MERIDIAN, an active latent optimizer driven by deep-kernel Gaussian-process uncertainty, failure-aware feasibility prediction, manifold-aware trust regions, and target-aware acquisition. Within a budget of $160$ simulations, the ViT-FMDiT and MERIDIAN combination yields the best target-driven objective score, reducing the relative target error by $3$–$22\%$ against seven baselines (DANTE, TuRBO, BAxUS, CMA-ES, DDOM, SEIKO, DDPO) on the same decoder.

Electronic invoices are replacing paper invoices worldwide, but today's centralized architectures leave three problems unsolved on the consumption side: an invoice can be submitted for reimbursement repeatedly, authenticity is difficult for recipients to verify, and data is siloed at a central authority that forms both a performance bottleneck and a single point of failure. This paper presents the design, formal analysis, and implementation of a complete blockchain-based electronic invoice system on Ethereum. We formalize the invoice lifecycle as a guarded labeled transition system and prove, under standard cryptographic and consensus assumptions, that the system guarantees: (i) reimbursement uniqueness–an invoice is reimbursed at most once, even across mutually distrusting organizations; (ii) face integrity–any verified invoice matches the recorded one unless keccak256 second-preimage resistance is broken; and (iii) authorization soundness for every lifecycle operation. The core invariants are machine-checked using Solidity SMTChecker, proving inductive validity across all reachable transaction sequences. The architecture models each invoice as a non-fungible, non-tradable token whose state transitions through five guarded subsystems, employing a lock-based protocol that makes duplicate reimbursement unrepresentable rather than merely detectable. We implement the design as a Solidity 0.8 contract with a four-role web application and evaluate it on a private Ethereum network: issuing costs 646,773 gas, full reimbursement costs under 135,000 gas, all operations run in O(1) time, and a single node sustains 137 issuances/s. Finally, the verified contract serves as a safety envelope for LLM-based reimbursement agents, provably rejecting unsafe actions (duplicate, over-limit, or forged-receipt claims) even when the agent's internal policy fails. All code and benchmarks are open-source.

MeanFlow enables efficient few-step generation by predicting interval-average velocities, but this representation creates a mismatch for reward fine-tuning: existing advantage-based objectives are typically defined on instantaneous velocities or equivalent $x_0$-space predictions, whereas inference directly uses the learned average-velocity map. We introduce MeanFlowAdvantage, a signed advantage-weighted least-squares objective for average-velocity generators. Our key construction uses a shared, detached MeanFlow derivative correction to express the reward objective in prediction space while making rollout and reference regularization exact penalties on the average-velocity network deployed at inference. The resulting formulation preserves MeanFlow's native few-step sampler and provides a direct mechanism for transferring reward improvements to the deployed flow map. On SD3.5-Medium, MeanFlowAdvantage improves all eight reported metrics over the matched four-step MeanFlowNFT baseline and, with only four NFEs, matches or exceeds the 40-step DiffusionNFT baseline on six of eight metrics. The same objective also transfers to DNA promoter design, where it supports both teacher-free on-policy RL for a generator defined on a manifold and teacher-guided reward-graded distillation, with the latter yielding the lowest one-step Sei profile MSE among the compared configurations.

Asset names influence market behavior, yet standardized name measurement remains lacking. Existing processing fluency measures focus mainly on alphabetic languages and are unsuitable for Chinese names. Cultural meanings usually require manual coding, limiting large-scale analysis, while name competition through reuse and semantic crowding remains underexplored. This study constructs a dataset of 513,647 naming attempts from the Four token launchpad on BNB Chain between February and June 2026 and proposes a three-layer framework for name measurement. The form layer measures linguistic fluency using 38 Chinese-oriented features. The reference layer captures cultural meanings through human coding and large language model expansion with reliability evaluation. The relation layer measures name reuse, semantic crowding, and lexical variation. The three layers are largely independent, with correlations below 0.11. Census analysis reveals that name diversity follows Heaps' law, new-name adoption declines over time, name reuse shows heavy-tailed patterns, and repeated naming occurs at distinct creator-level and cross-creator time scales. Cultural events also trigger rapid naming responses. The framework, annotated dataset, and code are released to support scalable analysis of naming behavior in digital markets and other naming environments.

Meta-heuristics like genetic algorithms (GAs) effectively explore solution spaces but often yield suboptimal results and are sensitive to parameter tuning. In contrast, the mass-spring-damper layout optimization (MSDLO) method is fast and excels in locally optimizing resource arrangements, though its effectiveness depends on the initial resource placement. This paper first employs genetic algorithms to establish an optimal resource placement in a greenfield layout. We then apply MSDLO to fine-tune the positions and orientations of these resources. The results are presented and discussed, highlighting this approach's practicality in effectively addressing industry needs.

Purpose: Money laundering threatens financial systems, while rule-based monitoring suffers from high false-positive rates and limited ability to capture relational transaction patterns. This study proposes an explainable graph-based framework for anti-money laundering (AML) detection that jointly addresses predictive performance, explanation faithfulness, and uncertainty calibration. Methods: Using the IBM Transactions for Anti-Money Laundering (HI-Small) benchmark, comprising 5,078,345 transactions among 518,573 accounts with 0.10% illicit transactions, a directed attributed graph with 4,487,133 edges was constructed using temporal, leakage-safe partitioning. Three GATv2 architectures, BASE, BASE-Large, and IMPROVED, incorporating bidirectional message passing, edge updates, and port-aware features, were compared with XGBoost and Random Forest using identical features. The best model was evaluated using GNNExplainer against documented typologies and Mondrian conformal prediction for uncertainty calibration. Results: IMPROVED achieved the strongest performance (AUPRC = 64.85%, Best F1 = 68.42%), exceeding BASE-Large by 30.65 AUPRC points and XGBoost (AUPRC = 38.46%) by 26.4 points. The proposed mechanisms contributed more than capacity scaling alone. GNNExplainer recovered documented typologies with higher fidelity than attention-weight and random baselines (mean Jaccard overlap: 21.4% vs. 1.0%, p < 0.001). Mondrian conformal prediction achieved coverage close to the 90% nominal target with an average prediction-set size near one. Conclusion: Explicit transaction topology modeling substantially improves AML detection, while faithful explanations and calibrated uncertainty support interpretable, human-in-the-loop compliance decision-making.

Large Language Models (LLMs) struggle with region-specific factual knowledge, particularly in financial regulation. While benchmarks such as CFinBench, provide broad coverage of financial knowledge in other regions, no comparable resource exists for European financial regulation. We close this gap by proposing an end-to-end pipeline for evaluating and improving LLMs on European financial regulatory question answering. Our dataset is grounded in the official Q&A corpora of the European Banking Authority (EBA) and the European Securities and Markets Authority (ESMA). We evaluate candidate answers with a pointwise LLM-as-a-Judge protocol using three judges from distinct model families, retain only unanimously judged pairs, and sharpen the rejected side through a taxonomy of regulatory failure modes : law swaps, article swaps, hallucinated citations, and hallucinated text. By fine-tuning on the resulting preference pairs exposes a divergence at the core of our findings: supervised fine-tuning attains the highest judge score of any method yet got the lowest rule-based Citation F1. SFT is producing longer answers with three times as many citations, most of them unsupported. DPO and GRPO offer the better trade-off with more concise answers and the highest citation F1 among fine-tuned models. Standard LLM-as-a-Judge evaluation rewards citation density as evidence of grounding and cannot detect when those citations are fabricated. Thus, we detect a blind spot that matters wherever answers must be verifiable. We release the benchmark and evaluation stack at https://github.com/auliakharis/FinRegQA-EU.

Multi-agent LLM systems are increasingly structured like organizations, with roles, critics and shared memory, yet they are evaluated on tasks that last minutes. We ask how such an organization behaves when the ground it stands on keeps moving. Frontier Autolab is a long-horizon testbed in which one simulated firm, voiced by sixteen role personas and a dedicated Red Team, must re-found itself in nine technology eras from 1990 to 2040. Each era is temporally gated: the firm decides from a dated briefing, a historian-judge then reveals what happened and scores the decision on a five-dimension rubric, and lessons enter a persistent Playbook. Six eras are scored against history, one against the live market and two are open forecasts. Across four trajectories (36 era decisions, 180 subscores) we find a consistent foresight-commitment gap: in all 24 historically scored eras the judge rated the firm's recognition of the coming shift above its choice of where to build (mean gap 1.9 points on a 10-point scale), because boards chose the layer their existing assets could reach. Organizational design shaped long-run character. A Red Team armed with numeric kill gates produced fifty years of gated pilots and no product, and the rubric rated this firm highest; firms whose memory stored market-structure lessons pivoted every era, while a firm whose memory stored only validation procedure kept one method throughout. We also show why such results are hard to trust. Scores rise across eras in every run while the judge's own hindsight subscore falls (within-run r = -0.58), so apparent learning is confounded with recall of history, and we trace further distortions to self-judging, briefing selection and score aggregation. We release all records and an API harness, and specify fictional and post-cutoff eras that would turn the testbed into a benchmark.

Neural operators have become a popular approach to approximate the solution operators of parametric partial differential equations (PDEs). However, existing neural operators either require a large amount of simulation data or a long physics-informed training on GPUs, and they cannot tell how accurate an individual prediction is. In this paper, we propose the Interpolating Neural Operator (INO), a data-free interpolating neural network that is trained directly on the weak form of the PDE. In INO, the Karhunen-Loève coordinates of the input field are treated as additional inputs together with the spatial coordinates, and each input is approximated by a C-HiDeNN sub-network whose trainable parameters are nodal values. Since the network is multilinear in its parameters, training reduces to a sequence of one-dimensional linear solves by greedy alternating least squares. As a result, INO trains on one CPU core and predicts a new solution in microseconds. For coercive problems, the total error of every prediction is bounded by a computable residual bound that requires no reference solution, and the same bound applies to the predictions of other methods that satisfy the boundary conditions exactly. Before each prediction, INO checks whether the leading coordinates of the input lie within the range on which it is trained, and inputs outside this range can be passed to a conventional solver or to an INO trained on a wider range. INO is compared with physics-informed FNO and DeepONet on different benchmarks. INO is the most accurate model on most of these problems, by 15$\times$ on two-dimensional Helmholtz at $65^2$ and 53$\times$ on the diffusion-reaction benchmark, and on the one- and two-dimensional problems its training on one CPU core takes 3-80$\times$ less time than the physics-informed baselines on one GPU.

Relations in networked spatiotemporal systems are often learned from observations that entangle dynamics governed by different mechanisms, obscuring what evolves locally and how it propagates across nodes. We introduce Component-Aware Network Dynamics with Ordered Relations (CANDOR), which decomposes local dynamics before learning their dependencies. CANDOR represents each trajectory through a persistent background, gradual accumulation and release, and sparse shocks. Conditioned on these components, a delay-aware physical branch models edge and sample-dependent propagation over directed topology, while a topology-unconstrained functional branch discovers latent dependencies from background dynamics. Context-adaptive fusion combines functional, forward-propagation, and reverse-support forecasts, with training objectives encouraging specialized and semantically consistent representations. Experiments on two traffic benchmarks and three long-horizon water-quality datasets span two distinct spatiotemporal systems: human-driven urban traffic and naturally evolving river water quality. CANDOR consistently outperforms the strongest baselines, reducing MAE by up to 4.31% for traffic and MSE by up to 5.47% for water-quality forecasting. These results establish decomposition before dependency learning as an effective principle for spatiotemporal representation learning.

This study investigates generalized boundary representations and transfer learning for physics-informed neural-network (PINN) estimation of spatially varying convective heat transfer coefficients (HTCs) in jet impingement cooling. Piecewise-linear (PWL) and neural-network boundary estimators are inferred from transient interior-temperature measurements and evaluated against CFD-CHT reference HTC profiles at Reynolds numbers of 5000, 10000 and 15000. A discrete Adjoint-FEM formulation with gradient regularization based on the $H^1$-seminorm provides an independent inverse-method comparison. Transfer learning is investigated under two source-target conditions: transfer between noise levels at the same Reynolds number, and transfer from a controlled Gaussian-profile problem to CFD-CHT-derived target problems at different Reynolds numbers. For the representative Re = 5000 target with 5% measurement noise, quadratic, PWL, and neural-network PINNs achieve relative HTC-profile errors of 5.08, 5.31 and 5.19%, respectively, while generalized representations reduce the error for the Re = 15000 target from 16.76% for the quadratic PINN to 14.41% and 14.46%. Transfer learning reduces target-training time by 57.86-81.71% for fixed-Reynolds-number transfer and by 50.59-84.94% for Gaussian-to-CHT transfer. Its effect on reconstruction accuracy is target dependent: fixed-profile PWL transfer remains within 0.30 percentage points of scratch training, whereas Gaussian-to-CHT transfer produces differences of 0.10-1.52 percentage points across targets and representations. These results demonstrate that generalized PINN representations can accommodate spatially varying HTC profiles without a prescribed quadratic form, while transfer learning can substantially reduce target-training cost for repeated inverse estimation, with the resulting reconstruction accuracy depending on source-target compatibility.

Many engineering problems involve optimizing a high-dimensional expensive black-box (HEB) design space. To solve such problems efficiently, we propose a knowledge transfer assisted efficient global optimization (EGO) algorithm, labeled as KT-EGO, which extends the EGO algorithm for solving problems over higher dimensions (i.e., $d>20$). Specifically, the original design space is divided into several low-dimensional subset design spaces. More importantly, in order to extract information from the subset design spaces to accelerate the progress of full optimization, we propose a surrogate-based data fusion strategy in KT-EGO. And further, a searching strategy with an adaptive variable range is devised to enhance the exploitation of promising areas. To show the effectiveness of our proposed algorithm, it is compared against the state-of-the-art algorithms over 12 benchmark functions and a 28-dimensional engineering optimization for the design of compressor blade, which fully validates the effectiveness of the KT-EGO for solving HEB problems.

Generative models make molecular crystal structure prediction fast, but their samples still exhibit geometric and packing violations. Physics can be introduced during training, post-training, or inference, yet these choices are rarely compared with the generator and physical signal held fixed. We introduce CrystAF, an all-atom crystal flow-map generation model, and use it with the UMA interatomic potential to systematically study where physics should enter. Post-training learns physical preferences directly into CrystAF, improving molecular validity and crystal packing while leaving sampling unchanged: physics is paid for once during training rather than repeatedly at deployment. In contrast, UMA relaxation is effective at repairing local clashes but makes generation 6–26$\times$ slower, while learning from relaxed targets provides little benefit. These routes are complementary rather than competing. Physics-informed post-training first shifts the generated distribution toward more physically reasonable structures, after which inexpensive inference-time corrections further remove clashes and restore stereochemistry that the generator cannot represent. Importantly, the same post-training strategy also improves the multi-step all-atom Clari-M and rigid-body MolCrystalFlow generators, demonstrating transfer across architectures and representations. Together, our results suggest a simple principle: learn reusable physical alignment into the generator, and reserve inference-time physics for residual constraints that are better corrected than learned.

Deep learning models have achieved strong performance in artificial intelligence for science, yet their black-box nature limits our understanding of how they learn scientific tasks. Existing methods for interpretability provide limited insight into how models organize evidence and evolve during learning. We introduce explainability from training (EFT), a model-agnostic paradigm that traces model interpretation during training to explain why models rely on specific features and how they organize these features as predictive evidence. We apply EFT to four state-of-the-art T cell receptor (TCR)-epitope prediction models, TCR-SRIM, TULIP, MixTCRpred, and NetTCR-2.2, spanning post-hoc and interpret-by-design approaches as well as transformers and CNNs. To investigate how structural information affects model explanations, we introduce a benchmark, TCR-XAI2, containing 388 unique experimentally resolved TCR-epitope structures, complemented by structures predicted using AlphaFold3, Boltz-2, TCRModel2, tFold-TCR, and OpenFold3. Using EFT with TCR-XAI2, we demonstrate that (1) CNN and transformer models exhibit distinct learning trajectories; (2) TCR $\alpha$ and $\beta$ evidence can conflict during learning, limiting the benefits of jointly modeling both chains, while MHC information mitigates this; and (3) real versus predicted structural data for TCR-epitope prediction exhibits distinct TCR and peptide feature preferences as well as differing trajectories of model certainty.

In quantitative finance, standard regression losses are misaligned with the economics of return prediction. As the conditional mean of financial log-returns is close to zero, symmetric losses such as the mean squared and mean absolute errors make the constant zero forecast a near-optimal solution, penalizing models with genuine but noisy directional skill. This applies both during training, where predictions shrink toward zero, and during evaluation, where trivial forecasters can lead loss-based rankings. Under a Gaussian linear prediction model, we show that all symmetric monotonic losses share a universal breakeven directional accuracy against the zero predictor, which rises sharply and becomes unobtainable as the prediction noise approaches the standard deviation of the returns. We introduce the CZAR (Composite Zero-Agnostic Return) loss function, a piecewise quadratic loss built around five key requirements: convexity in the prediction, asymmetry with true return direction that vanishes at zero, near-linear penalization of undershoots and wrong-direction predictions, divergence for large errors, and an adaptive loss floor for evaluation. CZAR is provably convex in the prediction at fixed true value, has closed-form gradient and Hessian suitable for custom objectives in gradient-boosted libraries, and its four hyperparameters reduce to a single choice through correlated defaults. In idealized tests, the minimum directional accuracy required for a CZAR-evaluated forecaster to outperform the zero predictor under mean log loss remains near the 50% chance level, whereas the corresponding threshold for symmetric losses rises sharply with prediction noise. This advantage persists under heavy-tailed return distributions. In a LightGBM experiment on intraday BTC log-returns, CZAR-trained models reduce the `zero-returns bias' and improve directional accuracy on large-magnitude returns.

D-peptides combine protease resistance with high target specificity, but computational design of D-peptide binders remains immature. Mirror-Peptidizer introduced an in silico mirror-image screening pipeline using target reflection, backbone generation, and ProteinMPNN sequence design, but its raw ProteinMPNN negative log-likelihood (NLL) ranking was not validated against measured affinities, and only 4 of 9 tested MDM2 designs bound detectably. We introduce Mirror-Score, a calibrated, inference-only scoring framework for heterochiral D-peptide/L-protein complexes, and a public benchmark of 31 crystal complexes across four target families, including 18 with literature-verified affinities. Raw ProteinMPNN NLL is not a valid affinity ranker: its pooled Spearman correlation with affinity is 0.19, and correlations reverse between MDM2/CHIP (+0.62) and gp41 (-0.70). We therefore evaluate Boltz-2 mirror-space cofolding confidence. For the complete viral-entry family (7 structures representing 3 peptides), interface predicted local distance difference test (pLDDT) achieves structure-level leave-one-out Spearman rho = 0.90 (p = 0.006) and correctly orders all three peptides by affinity, whereas NLL fails (structure-level rho = 0.18). Because only three independent chemotypes are represented, this result indicates directional consistency rather than a statistically validated predictor. Cross-family calibration does not transfer at current sample sizes, supporting family-matched calibration as the practical deployment mode. We also specify a prospective design protocol for the antimicrobial-resistance targets LasR and LecB from Pseudomonas aeruginosa, including mirrored structures, ligand-derived hotspot maps, diffusion-model-ready inputs, and Mirror-Score ranking. Code, benchmark data, structures, and analysis scripts are openly available at https://github.com/Jiadalee/Mirror-Score.

Autonomous coding agents read untrusted files, run shell commands and spawn sub-agents with little supervision, yet their record is usually an editable log. We present Tracekit, an open-source, dependency-free system that captures three channels for every agent session: what the human asked (intent), what the model said of its reasoning (self-report), and what it actually executed (actions). These are written to a hash-chained, externally anchorable ledger and cross-checked. Tracekit hooks into Claude Code's lifecycle events, reconstructs multi-agent hierarchies, gates tool calls with a pre-execution policy, accepts events from other agents via an SDK or HTTP API, and renders a live observer that re-verifies the ledger in the browser. We evaluate Tracekit in five experiments. (1) Across 1,600 random mutations, the chain detects every edit, deletion, reordering, forged insertion and torn write; tail truncation and full re-chaining are caught only by anchors, with detection falling to 0.47 at an anchoring interval of 300 records, matching a closed-form model. (2) A hook costs 23.9 ms median, flat up to 100,000 ledger records, and the chain stays correct under 16 concurrent writers. (3) A regular-expression gate blocks only 18 of 44 harmful tool calls (41%) while wrongly blocking 3 of 40 benign ones; trivial rewrites evade it. (4) In 14 real Claude Code runs, the agent never acted on four planted indirect prompt injections and disclosed each. The provider withheld the text of all 27 thinking blocks, so self-report was limited to visible prose. (5) With seeded-fault splicing, a new method that inserts concealed misaligned steps into real traces, over 63 traces and 126 reviewer calls, rule flags caught 40/49 (82%) of faulted traces and an independent LLM reviewer caught 98/98 (100%), with a false-positive rate of 1/14 on unmodified traces. We release the system, harness and all traces.

Soft electroactive composites can exhibit strongly architecture-dependent mechanical and electrical responses, but explicitly resolving dense fiber networks in three dimensions is computationally expensive. We develop a mixed-dimensional finite-element formulation in which electroactive fibers are represented by geometrically exact beams embedded in a deformable dielectric matrix. Unlike existing electroactive beam formulations in which the electric potential is defined directly on the beam, the embedded fibers here are driven by the three-dimensional electric field of the surrounding matrix. The matrix field is sampled along the beam centerlines and enters the beam dielectric enthalpy directly, providing two-way electromechanical coupling without introducing independent electric-potential degrees of freedom on the beams. Beam and matrix mechanics are coupled through projected mortar constraints, and the electromechanical problem is solved monolithically. We use the formulation as the microscale model in a periodic homogenization framework to compute effective stress and electric displacement. Verification studies quantify discretization and field-sampling sensitivity, followed by structured and irregular network examples that demonstrate architecture-dependent mechanical and electrical responses without body-fitted three-dimensional fiber meshes.

Surrogate models deployed on real physical systems rarely see data at fixed resolutions: sensor configurations vary across deployments and may evolve over time as sensing infrastructure changes. We introduce the Latent Twin Operator (LTO), a latent-space surrogate for time-evolving PDEs with a Convolutional Conditional Neural Process (ConvCNP)-style encoder and decoder that accepts a context set of $N$ sensor observations with arbitrary placement and can be queried at any resolution. A learned latent evolution map advances the encoded state directly between arbitrary time points, decoupling temporal evolution from the observation and query discretizations. We derive an explicit $\mathcal{O}(N^{-2/(3D)})$ rate for the context discretization error in spatial dimension $D$ under quasi-uniform refinement. We verify the predicted decay empirically on a 2D heat-equation benchmark. Across time-dependent PDE benchmarks, LTO achieves strong accuracy under one-step comparisons and transfers from native to coarser spatial resolutions with fixed parameters. On Navier–Stokes, its direct latent evolution further reduces error over longer prediction horizons relative to recursive evaluation.

This study presents an industrial experiment conducted with a dairy partner to investigate the temperature evolution of heat-generating soft cheeses within pallets during export cold chain. In the production factory, four homogeneous pallets of soft cheese were instrumented with temperature probes placed at three levels (bottom, medium, and top). Temperature was monitored over a 13 days export cold chain from France to Northern Europe. The objective was to evaluate the influence of air ventilation and pallet wrapping film on product temperature. The results clearly highlight the effect of ventilation: pallets placed in a well-ventilated area showed temperatures approximately 3{\textdegree}C lower than those in less ventilated zones. The study also underlines the importance of maintaining good ventilation of pallets before loading them into refrigerated transport vehicles. However, the effect of wrapping film remains unclear and does not allow definitive conclusions. This field study provides practical recommendations for better conditioning of heat-generating products in the cold chain.

Chain-of-Thought (CoT) reasoning is increasingly incorporated into Vision-Language-Action (VLA) models, yet it can degrade the performance of stronger embodied agents. We investigate this capability-dependent effect by distinguishing explicit reasoning from latent decision computation, i.e., perception-grounded computation that directly supports action prediction. Under the standard think-then-act (TTA) paradigm, intervening on the generated CoT while fixing the visual input and model parameters causes a substantial performance collapse, with Navigation F1 dropping from 72.14% to 11.84%, demonstrating the strong influence of explicit reasoning on action generation. We then propose decide-then-explain (DTE), which predicts actions before generating explanations, and introduce Visual Conditional Contribution (VCC) and Reasoning Conditional Contribution (RCC) to characterize the resulting decision process. Across autonomous driving and robotic manipulation, DTE consistently outperforms TTA and conventional no-CoT baselines, while exhibiting greater reliance on perception-grounded computation. Further TTA-trained, DTE-inference experiments show that this benefit is not solely attributable to retraining under the new factorization. Our results suggest that for capable embodied agents, explicit CoT may be better used to shape decision computation during training rather than mediate action generation at inference time. Code: https://github.com/ocean-luna/openvla-decide-then-explain.