Inverse Design

Pretrained score-based diffusion models provide strong unconditional priors, yet enforcing measurement or physics consistency in inverse problems is often handled by heuristic guidance, intermittent projections, or task-specific conditional training, with limited guarantees of feasibility at the end of inference. We propose terminal-conditioned inversion for score-based SDE priors. Given a frozen Score-SDE prior and a task-defined terminal feasibility specification, we construct an associated backward stochastic differential equation whose adapted solution defines a principled inverse map from the terminal requirement to a prior state at a chosen noise level. Under standard regularity conditions, we establish existence and uniqueness of the adapted solution and obtain terminal consistency by construction. We further develop a practical neural BSDE solver that composes arbitrary pretrained diffusion priors with domain constraints without modifying the score-defined coefficients, producing an anchored prior state that enables neighborhood sampling for uncertainty characterization. Experiments on toy datasets validate stable terminal-conditioned inversion and distributionally consistent neighborhood sampling. As a real-world case study, we apply the framework to sparse-view CT reconstruction and achieve improved reconstruction quality over representative training-free baselines while satisfying strict measurement feasibility under the prescribed terminal specification. Project is available in: \href{https://laplacelab.github.io/BSDEDiffusion/}{https://laplace.center/icmlbsdeI/}

Full waveform inversion (FWI) estimates subsurface velocity from seismic recordings, but its ill-posedness and nonlinearity make accurate reconstruction strongly dependent on initialization and prior information. Diffusion posterior sampling provides a learned geological prior, yet directly coupling its denoiser to the nonlinear wave solver can yield unreliable physical guidance. We propose Physical-State-Guided Diffusion Sampling (PSG), which couples a persistent physical velocity to the diffusion prior through a Gaussian bridge. The physical state is refined by waveform fitting regularized by the denoised velocity, and in turn guides the reverse diffusion process. This formulation separates the wave-equation and denoiser gradients while preserving conventional FWI initialization and accumulated optimization history. On four OpenFWI families, PSG's terminal denoised estimates outperform classical and diffusion-based baselines under clean and missing-trace acquisitions and maintain strong structural recovery under measurement noise. Repeated stochastic runs preserve the dominant geological structures, with ensemble variability concentrated near geological interfaces and positively associated with local inversion error. A frozen OpenFWI-trained prior further supports inversion of the larger Marmousi, Overthrust, and BP2004 Salt models, recovering complex geological structures without retraining.

The proliferation of AI-generated audio (so-called "deepfake" audio) poses significant threats to information integrity, from voice cloning fraud to synthetic music copyright disputes. We present a temporal coherence analysis framework built upon Contrastive Language-Audio Pretraining (CLAP) embeddings that spans speech, instrumental music, and music with vocals. By computing pairwise cosine similarities between audio segment embeddings and extracting statistical features from the resulting distributions, we train lightweight ensemble classifiers that reliably distinguish authentic from synthetic audio. Our work provides an interpretable, computationally efficient alternative to common deep learning methods while still achieving competitive performance across speech and music domains. Further, we reveal two notable empirical findings about audio deepfakes: (1) a feature-label inversion phenomenon in which 21 of 29 statistical features reverse their discriminative direction between training and in-the-wild deployment, and (2) a speech--music direction reversal in which entropy discriminates in opposite directions for speech and music deepfakes.

This technical report presents EXAONE Forecast for Finance (EXAONE Finance), a financial time series (TS) foundation model (TSFM) tailored to financial forecasting. Recent TSFMs achieve strong zero-shot performance through large-scale pretraining. However, they are primarily developed for general-domain TS and largely rely on self-attention backbones whose computational cost grows quadratically with sequence length and variate count. Moreover, they assume fully observed inputs and are pretrained on corpora that fail to capture the unique dynamics of financial markets. These limitations hinder their applicability to finance, where long, many-channel, intermittently observed panels are common. To address these challenges, EXAONE Finance adopts an attention-free architecture, replacing self-attention with two simple yet effective linear-time operators: 1) a causal 1D convolution for temporal mixing and 2) a group-aware pooling multi-layer perceptron (MLP) for variate mixing. Furthermore, a masked context augmentation exposes the model to contiguous missing spans during training, improving robustness to the missingness pervasive in financial markets. EXAONE Finance is pretrained on a large-scale financial corpus covering not only equities but also foreign exchange, commodities, crypto-assets, fixed income, and macroeconomic indicators. On FinVerse, a financial forecasting benchmark covering diverse asset classes, EXAONE Finance attains state-of-the-art performance, ranking first across all three evaluation tiers---point-forecast accuracy, cross-sectional asset ranking, and portfolio profitability.

This paper addresses infinite-dimensional Bayesian inference for inverse problem of partial differential equations with model parameters in infinite-dimensional Hilbert space. To effectively incorporate prior information, we propose a novel continuous normalizing flows based infinite-dimensional model. Specifically, by introducing a well-defined neural ordinary differential equation in infinite-dimensional space, a simple reference measure can be transformed into a more complex measure which encodes the prior information. A corresponding theoretical framework is established to ensure the well-posedness of our proposed Bayesian prior in infinite-dimensional space. We also provide training methods of the prior for two distinct data settings, along with two sampling algorithms for the resulting Bayesian posterior. The proposed framework is applied to three representative inverse problems: the simple smooth inverse problem, inverse scattering problem, and the inverse heat conduction problem. Numerical experiments support the theoretical analysis and demonstrate the efficiency of the proposed algorithms.

Protein inverse folding aims to recover amino acid sequences for a given 3D protein structure, underpinning broad applications such as enzyme engineering and drug discovery.Current methods often follow a serial pipeline, in which a structure encoder predicts a coarse sequence, which is then refined by protein language models (PLMs). However, because PLMs only perform post-hoc sequence edits, the refinement is bounded by the quality of upstream predictions.Thanks to recent multimodal protein language models (MPLMs), we could directly encode structure to generate sequences with pretrained structural knowledge, but we observe that they are not effective for inverse folding. Therefore, we introduce a symmetric dual-path architecture that both leverages PLMs for pretrained sequence evolution knowledge and MPLMs for pretrained structural knowledge to iteratively guide protein sequence generation.Through extensive experiments across standard protein inverse folding benchmarks, our method achieves state-of-the-art performance, surpassing prior approaches, and ablation studies validate the rationale of our symmetric design, revealing a promising direction for the community.

Engineering inverse design is often limited by the high computational cost of iterative solvers for optimization problems constrained by partial differential equations (PDEs) and by their sensitivity to initialization. Deep generative models can produce candidate designs without rerunning the simulator at inference time. Generative adversarial networks (GANs) sample in one forward pass, whereas diffusion models require iterative reverse-time integration. In this work, we add conditional flow matching (CFM) to EngiOpt and compare it with a conditional diffusion model and a conditional generative adversarial network (cGAN) on structural (beams2d) and thermal (heatconduction2d) benchmarks from EngiBench using the same downstream optimization protocol. We use cumulative optimality gap (COG) and final optimality gap (FOG) as the primary metrics for evaluating the generated designs as warm starts for gradient-based refinement. On the evaluated EngiOpt implementations and two EngiBench tasks, CFM achieves the lowest measured COG, FOG, maximum mean discrepancy (MMD), and volume-fraction deviation on both tasks. CFM has mean volume-fraction deviations of 0.4% and 1.0% on beams2d and heatconduction2d, respectively, compared with 3.8% and 11.2% for diffusion. At Euler s = 16, CFM achieves 53.2 samples/s on beams2d, about 66 times the measured throughput of the evaluated diffusion baseline using 1000 network evaluations under the same timing protocol, with COG 1.182 +/- 3.126, compared with 1.173 +/- 3.100 for Euler s = 32. Across the two tasks, CFM produces warm starts with lower measured COG than both baselines and uses fewer network evaluations than diffusion.

The inverse kinematics of generic 3R robots has been investigated through multiple approaches, mainly algebraic methods involving the solution of certain equation sets. Previous geometric interpretations of the solution, characterized as the intersection of a pair of conics have been confined to the joint-space domain. In this article, we study the Inverse Kinematic Model (IKM) of 3R robots, using the advantages of Conformal Geometric Algebra (CGA) to provide further insights on its kinematic properties. Our approach directly yields a univariate polynomial in terms of theta_2 without the need to eliminate theta_1 and theta_3 by reframing the problem as the intersection of two circles, which are fundamental elements within this algebraic framework.

Future wireless systems are expected to transform the surrounding space from a passive propagation medium into a smart electromagnetic environment, where engineered surfaces control wave propagation, support wireless sensing, and create programmable electromagnetic fingerprints. A key challenge in realizing this vision is the inverse design of metasurfaces for tailored electromagnetic propagation. While forward analysis evaluates the response of a known geometry, the inverse task starts from a prescribed scattering signature and seeks a physically realizable structure that produces it. This inverse task is inherently nonlinear and often high-dimensional, while candidate solutions may be non-unique and provide no direct indication of practical realizability. Here, we introduce a conditional diffusion framework for inverse design of dielectric resonator metasurfaces from target angular scattering patterns. Trained on T-matrix simulated geometry-response pairs, the model learns a conditional distribution of geometries instead of a deterministic mapping, enabling multiple candidate designs for the ill-posed inverse problem. The best generated metasurface achieves a mean percentage error of 1.39%, outperforming CMA-ES optimization (4.1% after 10 h) while requiring only about one minute for after-training inference. The model also produces lower error distributions than deterministic neural baselines for out-of-distribution spectra, highlighting the potential of diffusion models for efficient metasurface design.

Neural operators provide fast surrogates for partial differential equation (PDE) solvers, but their reliability can degrade for high-dimensional spatial inputs and inverse or repeated inference. State-only training constrains solution values but not the learned input--output response. We study sensitivity-constrained neural operators (SC-NOs), which augment standard training with sampled solver-derived Jacobian supervision. Selected sensitivities from differentiable solvers or discrete adjoints are matched during training, allowing response information to be amortized across minibatches without imposing the full Jacobian at every update. We evaluate SC-NO on advection--diffusion and RANS--Spalart--Allmaras benchmarks, input-dimensionality scaling tests, long-horizon autoregressive rollout, and a shallow-water Tohoku tsunami source-inversion case. Sensitivity supervision improves forward prediction and yields larger gains in gradient-based inverse reconstruction of distributed fields. Scaling experiments show an improved accuracy--cost tradeoff for high-dimensional gridded inputs, while ablations indicate that state values and Jacobian information provide complementary supervision. In the tsunami case, SC-FNO reconstructs gridded seafloor deformation from sparse early gauge observations and forecasts subsequent wave propagation in a near-real-time proof-of-concept workflow. These results support sampled sensitivity supervision as a practical way to improve neural PDE surrogates when forward accuracy, inverse stability, robustness, and computational cost must be considered together.

This paper studies inverse sampling for Lévy-driven generative models from the perspective of Markov generators. Unlike conventional diffusion models, Lévy-driven dynamics involve infinite jump activities, which makes their reverse process nonlocal and difficult to characterize using score information alone. We address this challenge by analyzing the forward and reversed generators. It is derived that the reversed jump component generally becomes a state-dependent Markov jump process governed by a nonlocal density ratio. This observation motivates a structured reverse sampler that decomposes the dynamics into diffusion, small jump, and large jump components. Based on this characterization, we develop a computationally tractable sampler for a class of isotropic linear Lévy SDEs with symmetric $α$-stable jump components. For the jump component, the neural network is used only to amortize the rate of large jump activities, while jump amplitudes are generated from analytically derived conditional distributions, which improves interpretability and controllability. Efficient implementation techniques are further introduced under this setting to avoid expensive high-dimensional integration and sampling. The sampler is further adapted to approximate observation-guided sampling and applied to OFDM-SISO channel estimation under mixed Gaussian and impulsive noise. Simulations show robust estimation performance with a favorable tradeoff between complexity and performance.

Post-hoc calibration aligns a classifier's predicted confidences with its empirical accuracy without retraining. An ideal calibrator should correct nonlinear miscalibration, scale gracefully to large label spaces, and preserve the original predictions; existing methods typically violate at least one of these properties---temperature scaling lacks expressivity, more flexible parametric alternatives introduce parameters that grow with the number of classes $C$, and other expressive methods do not preserve the rank ordering of class scores and may alter the predicted class. We propose \textbf{Invertible Logits Transformation (InvLT)}, which applies a learned scalar MLP $f:\mathbb{R}\to\mathbb{R}$ element-wise to the pre-softmax logits. Sharing $f$ across all logit dimensions makes the parameter count independent of $C$. Monotonicity of $f$---and hence preservation of the argmax prediction---is softly encouraged via a paired inverse network rather than enforced through the numerical integration required by prior monotone calibrators; this avoids their computational overhead while empirically preserving the original classification accuracy in every setting we evaluate. Across standard image classification benchmarks and a range of architectures, InvLT consistently outperforms a broad set of post-hoc baselines on standard calibration metrics.

Inverse decision modeling infers latent properties of decision processes from observed behavior, but existing formulations rely primarily on action trajectories. In verbalized cognitive tasks, task execution also produces response dynamics that action-only formulations leave unmodeled, such as verbal production, interaction, and hesitation. We propose a factorized inverse decision model (FIDM) that decomposes each individual's task-execution likelihood into an action factor and an effort factor, governed by separate individual-specific parameters. From raw verbal transcripts, a language model produces structured task-execution traces for factorized inference. On data from 400 older adults performing a grocery-shopping dialog task for cognitive screening, controlled recovery shows selective estimation of the intended factors, while matched semi-synthetic conditions show that FIDM preserves action-execution distinctions even when aggregate behavioral summaries are matched. Action evidence further localizes task-defined deviations across participants. In cognitive-status classification, FIDM provides information complementary to clinical scores, trajectory summaries, and frozen language representations, with consistent gains across all evaluated baselines in the binary setting.

Traditional Text-based Person Search (TPS) is typically limited to matching static appearance attributes, severely neglecting dynamic action information. The Text-based Person Anomaly Search (TPAS) task bridges this gap, requiring models to locate micro-level specific abnormal behaviors while matching macro-level appearance of pedestrians. However, current TPAS methods face fundamental limitations: external explicit pose estimators are fragile in unconstrained surveillance scenarios, and implicit learning encounters visual decoupling failure under pixel-level entanglement, causing dominant appearance information to easily swallow and contaminate subtle action features. Furthermore, performing contrastive optimization on hard negative samples (``same appearance, different actions'') in conventional Euclidean spaces induces severe shortcut learning. To address these, we propose the Lightweight Action Inversion and Riemannian rectification network (LightAIR). First, it introduces textual semantic priors as anchors via a lightweight action inversion operator to extract pure action features, thereby overcoming visual-inherent coupling. Subsequently, it employs orthogonal null-space projection to constrain appearance features within the orthogonal complement space of action features, guaranteeing strict forward decoupling. Finally, we designed a gradient rectification module that computes the Riemannian gradient to constrain the backpropagation trajectory, forcing the gradient flow to update strictly along the tangent space that preserves decoupling properties, thereby cutting off harmful shortcuts. Extensive experiments on the widely used TPAS and TIPR datasets demonstrate that LightAIR significantly outperforms existing state-of-the-art methods. Codes are available at https://github.com/rainy-london/LightAIR

As time-series foundation models have emerged, the need for benchmarks that can evaluate their forecasting ability in meaningful ways has become increasingly important. Existing time-series forecasting benchmarks provide useful standardized comparisons, but they often evaluate heterogeneous series with uniform error-based metrics. Strong performance under such metrics does not necessarily imply that a model's forecasts will support the best real-world decisions across domains. For example, in stock forecasting, correctly predicting whether a price will rise or fall can be more directly relevant to realized returns than minimizing point-wise forecast error alone. To this end, we introduce FinVerse, a finance-domain time-series forecasting benchmark that takes a first step toward more realistic evaluation. The released FinVerse data artifact contains 116,897 financial time series with 171.1M observations, of which 60,232 series with 17.4M observations are selected as evaluated targets based on their economic relevance to financial decisions. Unlike generic forecasting benchmarks that primarily emphasize uniform point-forecast or probabilistic accuracy, FinVerse defines 11 metric families comprising 78 evaluation metrics and assigns the most appropriate evaluation metrics to each individual time series based on its underlying economic meaning. Our analysis of 43 public time-series forecasting foundation models shows that strong performance under generic forecasting criteria does not necessarily translate into useful financial forecasts. This finding highlights the need for domain-aware benchmarks that evaluate models under objectives closer to real-world decision making.

Prompt inversion, as a typical reverse engineering technique, enables text-to-image (T2I) diffusion models to generate the desired target images without extensive prompt engineering. However, existing prompt inversion methods suffer from significant limitations: (1) gradient-based methods are unstable and uninterpretable, often resulting in generated images with severe artifacts; (2) gradient-free methods yield human-readable prompts but still fail to preserve visual fidelity due to the lack of fine-grained detail alignment. We contend that the limitations stem from treating prompt inversion as a sufficient condition for reverse engineering, ignoring the critical role of the latent noise that encodes structural information. Consequently, we propose Dualin (Dual inversion), a two-stage method that jointly recovers both the semantic prompt and latent noise of the target image. In the first stage, we integrate vision-language model, CLIP and large language model to invert a faithful, human-interpretable hard prompt. In the second stage, unconditional DDIM inversion reconstructs the exact latent noise of the target image, guaranteeing the consistency at the structural information level. Theoretically, we prove that the inverted noise enables flexible image editing without re-optimization. Extensive experiments on diverse datasets demonstrate that Dualin simultaneously generates high-quality inverted prompts and achieves state-of-the-art image fidelity. Additionally, Dualin can establish a robust foundation for the precise and controllable image editing.

Recently, photonic transformer accelerators (PTAs) have successfully achieved significant speedup and energy efficiency improvements over electronic accelerators for expediting Transformer inference. However, state-of-the-art rely on expensive multi-wavelength light generation and large dot-product units due to active phase-shifter components, thus making their approach inefficient and impractical. To address this, we propose MDTransformer, a novel hardware-software co-design of PTA based on mode-division optical dataflow and operations. Specifically, MDTransformer performs complex matrix operations using spatial-mode interference, that leverages the inverse-designed multi-mode couplers, crossings, and Mach-Zehnder IQ modulators into a compact mode-division photonic tensor core (MPTC), capable of executing matrix multiplications in the optical domain. Its each guided mode (i.e., TE0-TE3) acts as an independent computational lane, enabling four-fold parallelism-per-waveguide without spectral filtering or free-spectral-range limitations. Moreover, its coherent detection and IQ modulation jointly encode amplitude and phase, realizing complex-valued arithmetic for full-range operations in transformers. MDTransformer offers analog multiplication with sub-4-bit effective precision and inter-modal crosstalk below -30 dB. Its inverse-designed approach also offers scalable and full compatibility with single-laser continuous-wave operation at 1550 nm. Experimental results show that MDTransformer achieves 40.4% area reduction, 63.6% power saving, 40.6% energy saving, and comparable latency over the state-of-the-art PTA across different workloads (i.e., DeiT-Tiny/Small/Base and BERT-Base/Large). These results show that MDTransformer offers a practical solution for high-performance and energy-efficient transformer-based systems.

Open-vocabulary segmentation labels arbitrary categories from a text query without per-class training, yet on remote sensing imagery it underperforms on categories it handles reliably elsewhere. We find that much of this gap traces to the text query rather than to the segmentation model. Because these models are not specialized for overhead imagery, the class name that serves as the query is often a weak address into the vision-language embedding space. We show that a better name repairs part of the gap, while the remaining failures call for an address that the tested natural-language rephrasings do not provide. We recover that address from a few examples through textual inversion on a frozen model, keeping inference text only. On a representative benchmark this raises the mean intersection over union on the affected categories from 3.9 to 39.4, and across eight remote sensing datasets it improves over few-shot methods that instead inject visual prompts at inference.

Language model alignment aims to make model behavior reliably reflect desirable properties such as helpfulness, safety, and instruction following. Current approaches typically use supervised fine-tuning on demonstrations or reinforcement learning with rewards derived from verifiers or human feedback. These paradigms leave an important question underexplored: can demonstrations alone yield an implicit reward that can be inspected, reused, and optimized on-policy to align AI? Motivated by inverse reinforcement learning, we introduce Projected Alignment Reward Estimated from Demonstrations (PARED). PARED recovers the implicit reward underlying expert demonstrations as an explicit function over a small set of response-level features, learned by a lightweight discriminator that separates demonstrations from the policy's own samples in this feature space. Unlike a standard reward model, PARED requires no task-specific preference annotations: demonstrations provide the task-specific supervision, which can be augmented with AI feedback as additional dimensions of supervision. Through experiments involving inference-time reranking and adversarial on-policy RL, we show that the recovered reward improves a base policy without a supervised loss and yields further gains when optimized after standard supervised fine-tuning. Additionally, we demonstrate that PARED can be used for contextual alignment, in which a single policy can be tailored to the preferences of different audiences.

Split learning enables collaborative model training by partitioning neural networks across clients and servers. However, improper split placement can lead to severe privacy leakage through intermediate representations. In this work, we propose a topology-guided framework for privacy-aware split learning based on the persistent Betti complexity of smashed activations. Through comprehensive layer-wise analysis, we show that privacy risk in split learning is highly non-uniform across layers and exhibits sharp transition regions that are not captured by architectural depth alone. In particular, feature inversion fidelity increases from negligible reconstruction to as high as 0.98 SSIM at deeper, privacy-critical split points. We further demonstrate that Betti complexity consistently identifies representation regimes associated with elevated feature-space privacy leakage across architectures and datasets. Leveraging this observation, we introduce BettiSafe, a topology-guided split selection strategy that identifies privacy-sensitive layers without requiring explicit attack execution. BettiSafe improves resistance to feature inversion by 2 to 5 times compared to depth-based heuristics while preserving classification accuracy. In addition, Betti-based regularisation increases inversion difficulty by nearly 5 x without degrading model utility, enabling a favourable privacy utility tradeoff. Overall, our results highlight topological complexity as a promising structural descriptor for secure, adaptive, and representation-aware split learning in real-world collaborative systems

Machinery fault detection (MFD) remains heavily reliant on supervised learning, which struggles with the scarcity of fault labels in real-world settings. While reinforcement learning (RL) offers a framework to model the sequential nature of degradation, current ``RL-based'' MFD methods reduce the problem to a static contextual bandit (CB) formulation: by ignoring state transitions and discarding the temporal discount factor, they collapse to standard supervised classification. We propose an adversarial inverse reinforcement learning (AIRL) framework that treats MFD as an offline IRL problem. Unlike reconstruction-based approaches that rely on static error margins, or CBs that ignore dynamics, our method recovers an intrinsic "health" reward directly from observational state transitions, requiring neither manual reward engineering nor fault labels. On three run-to-failure benchmarks (HUMS2023, IMS, XJTU-SY), AIRL is the only method achieving non-saturated post-detection consistency across all datasets, while CB baselines fail to detect gradual degradation and reconstruction models collapse into always-anomalous states. Code and data: https://github.com/dhirajneupane/AIRL-MFD-DN.

Existing tool-use benchmarks report a single success rate for complex, multistep tasks. Inspired by ideas from cognitive science, we distinguish tool use from tool discovery and decompose the latter into curiosity (the model's ability to discover the parts needed to build the tool), recognition (the model's ability to discover the process of creating the tool), and efficiency (the model's use of the tool after creation). We show that this framework can be applied to existing discovery tasks, such as Voyager. In addition, we provide evidence that recognition inversely scales with model size, and we introduce and analyze a class of combinatorial games that demonstrates this. We further observe inverse scaling in a separate environment designed to emulate real-world tasks.

Interpreting a neural network requires understanding what its internal features extract from a particular input. Feature inversion seeks to express a selected feature in the input domain, but canonical iterative methods search for an input whose re-encoded representation matches the target. Because many inputs can satisfy this constraint, target matching alone does not specify the inverse associated with the sample that generated the feature. We formulate source-grounded feature inversion by conditioning the inverse on the source-local network geometry at the target-generating input. At each boundary of the computational DAG, backpropagation provides the correct reverse dependencies but transports an adjoint signal rather than an upstream-state estimate. We locally repair this signal with a closed-form matrix Wiener map from a mean-seed VJP to the upstream state, followed by a second Wiener map for the JVP forward-consistency residual, and compose the repaired states through the same DAG in one finite reverse pass. One calibrated zero-intercept map family supports new inputs, depths, channels, and channel groups across diverse CNN and Transformer architectures, tensor components, and visual distributions without query-specific optimisation. Matched target and source controls verify that each inverse depends on the selected feature and the local operators of the sample being explained, rather than a target-independent image template. Prediction-conditioned feature atlases align these visualisations with independent interventions on the corresponding internal features. Together, source-grounded feature inversion opens the model's hidden feature hierarchy to inspection at the level of individual layers and channels, linking what the network extracts from an input to the internal evidence that shapes its decision.

Small-data inverse design is challenging in engineering informatics when observations are heterogeneous, mixed-type, and constrained by physical relations among design variables. This work proposes a topology-aware surrogate framework guided by an Incremental Transformer (INCRT) for physics-constrained inverse design, applied to geopolymer mixture design. The method integrates intrinsic-dimensionality analysis, mixed-variable design-space representation, tabular surrogate prediction, INCRT-based manifold rationalisation, and constrained inverse optimisation. Using a public benchmark of fly-ash and slag-based geopolymer concrete mixtures with compressive-strength and carbon-emission targets, the high-dimensional design space proves strongly redundant, organising around fewer effective mixture regimes. Compressive strength requires nonlinear tabular surrogates, while carbon emission is largely determined by composition and well recovered by regularised linear models. INCRT thus acts not as a replacement for tabular predictors but as a rationalisation layer providing prototype regimes and a manifold-support score for inverse design. Three strategies are compared: unconstrained surrogate optimisation, physics-constrained optimisation, and topology-aware physics-constrained optimisation. Unconstrained optimisation can match target strength but may yield physically invalid or off-manifold candidates; physics-only constraints do not always ensure data support. The topology-aware strategy yields candidates balancing target compliance, carbon reduction, physical admissibility, and proximity to the learned feasible manifold. The framework aims not to replace experimental validation but to support screening of credible candidate mixtures from small, mixed, physically constrained engineering datasets.

Metal-organic frameworks (MOFs) offer a highly modular platform for adsorptive gas separation, yet their vast reticular design space makes inverse design difficult under simultaneous constraints of chemical validity, separation performance, and structural diversity. Here, we present LEMO Agent, a large-language-model agent framework for closed-loop inverse design of gas-separation MOFs in MOFid space. LEMO Agent couples language-based candidate generation with MOFid standardization, explicit validity checking, Transformer-based property prediction, structured design memory, and multi-island exploration. Through iterative generate--validate--evaluate--remember cycles, the agent uses feedback from both successful and failed candidates to guide chemically constrained search across linker, metal, and topology choices. We evaluate LEMO Agent on CH$_4$/N$_2$ and CO$_2$/N$_2$ separation tasks. Compared with representative generative, optimization, and agentic baselines, LEMO Agent enriches high-performing candidates, improves predicted separation performance, and maintains broad chemical and topological diversity. Selected candidates are further reconstructed, evaluated by GCMC simulations, and passed through an experimental down-selection workflow based on chemical feasibility and ligand purchasability, leading to initial wet-lab synthesis and SEM characterization. These results demonstrate that large language model agents can serve as interpretable and scalable design engines for accelerating MOF discovery beyond conventional fixed-library screening.

This paper proposes a new notion of robust invertibility for nonlinear dynamical systems, and introduces constructive parameterizations of recurrent neural network which are robustly invertible by design. We define robust invertibility as the existence of a causal inverse system such that both the forward and inverse systems are contracting and have bounded incremental input-output gains (the system is bi-Lipschitz), implying that both forward prediction and input reconstruction are robust to signal perturbations and initial-state mismatch. We construct robustly invertible recurrent models via series composition of static orthogonal layers and dynamic layers satisfying a strong input-output monotonicity property, and provide a differentiable neural network parameterizations in the form of the bi-Lipschitz recurrent equilibrium network (BiLipREN). Additionally, composition with dynamic orthogonal layers yields a nonlinear minimum-phase/all-pass (a.k.a. inner--outer) factorization. We illustrate the utility of the framework through a series of application examples in data-driven internal model control, dynamic surrogate loss learning, and signal-space normalizing flows, illustrating its utility for robust control, trajectory optimization, and generative modeling of complex trajectory distributions.

Real-image diffusion inversion is governed by a tight quality-cost trade-off, with costs incurred in computation, storage, or per-image optimization. We study this trade-off through the forward Gaussian noise anchor that defines a diffusion trajectory and isolate two mechanisms behind effective stored-noise inversion. First, diffusion noise exhibits an element-wise compression asymmetry: int8 full-dimensional anchors preserve reconstruction, whereas low-dimensional subspace summaries are much less reliable, often collapsing even at comparable or smaller payloads; the element-wise over subspace ordering persists across five stored-noise inversion methods. Second, inversion is trajectory-bound and score-prior coupled: the matched forward anchor and a trained score network are both necessary, arguing against a purely algebraic-identity explanation. Together, these findings specify what to store and how to use it. They lead to Noise-Anchored Reverse Correction (NARC), a training-free inversion primitive that stores a single int8 latent anchor and reuses it with a fixed, noise-level-dependent anchor-weight schedule: strong anchoring when the reverse trajectory is noise-dominated, then relaxed anchoring as image detail emerges. On PIE-Bench++ with Stable Diffusion 1.5, NARC outperforms five modern non-exact baselines and improves PSNR by +3.24 dB over PnP DirectInv while using about 400x less inversion storage than PnP DirectInv. The compression asymmetry, anchor specificity, and editing plug-in also transfer to SDXL 1024^2.

Emergent misalignment (EM) -- the broad misbehaviour a language model acquires after fine-tuning on narrow harmful data -- is mediated in Qwen2.5 models by a latent persona direction, and that direction is causal in open weights. Transplanting it into a model that shares only pretraining with its source induces broad EM (2.83 +/- 0.26% misaligned against a random-direction floor of ~1.1%), and ablating a model's own direction roughly halves an overt inducer's broadcast (21% to 10%). The transplant doubles as a measurement method, causally assaying directions that a source model represents but cannot itself express. Whether a fine-tune recruits this persona depends on method and capacity, and since low-rank PEFT is the cheaper regime at scale, the recruiting method is also the economical one. On Qwen2.5-32B, low-rank LoRA on insecure code recruits it (3.4% misaligned) while full SFT on identical data does not (0.3%) and moves against the persona axis (drift-persona cosine +0.17 at rank 1 to -0.10), the far-inducer, high-capacity exception consistent with a representational-distance x capacity account. The persona's causal role is itself conditional. Steering a bad-medical SFT run away from the direction during training raises the broadcast from 24% to 51% while a matched random control lowers it, so removing the direction is no blanket recipe. Because recruitment is a loss-reducing shortcut that capacity renders redundant, it can be screened for and prevented in the tested instances. Persona loss-relevance at the SFT solution orders four inducers' broadcasts rank-perfectly within Qwen2.5, inoculation removes recruitment selectively (4.75% to 0.0%, code coherence 65% to 87%), and fine-tuning orthogonal to the single behaviour-derived axis reduces it persona-specifically. Results are a controlled case study of one model family, single-seed in places.

Seismic wavefield simulation is fundamental to seismology, but conventional finite-difference (FD) methods remain limited by numerical dispersion and stability constraints, which often require dense spatial grids and small time steps and thereby severely limit the effectiveness of iterative inversion workflows. We introduce a conditional diffusion-based wavefield propagator that advances seismic wavefields recursively from one time step to the next. Instead of learning an unconditional data distribution of wavefield evolution, the model is conditioned by a short history of recent wavefield time steps (snapshots), the velocity model, and the wavefield time step index, allowing it to represent the conditional transition between adjacent physical states. By training the network to directly predict the clean next wavefield snapshot, this strong physical conditioning makes it possible to replace the iterative reverse diffusion process with a single network evaluation for each predicted snapshot. To improve stability over long recursive rollouts, we further introduce a causal time-weighted loss, in which adaptive weights, accumulated as exponential moving averages of per-snapshot training errors, emphasize training directions that are consistent with the forward propagation sequence and reduce the amplification of one-step prediction errors. Because the learned propagator is tied to the temporal spacing of the training snapshots rather than to the FD stability limit, it can advance the wavefield using a physical time step ten times larger than that required by the underlying solver. Experiments on the Overthrust, SEG/EAGE, and Marmousi models show that the proposed method accurately reproduces wavefield snapshots and shot gathers and achieves an end-to-end speedup of 2.17 x over a GPU-accelerated tenth-order staggered-grid FD implementation under matched hardware conditions.

Mirror Illusion Art is a novel reflection-conditioned 3D illusion where one object yields two target appearances (front and mirror). The task is formulated as inverse design from two target 2D images (front and mirror) to a printable 3D object with geometry and texture. Prior topology-driven and shadow-based approaches demand substantial manual effort, optimize shape only, and often yield non-smooth or incomplete geometry. To address these challenges, we propose AutoMIA, an automated Mirror Illusion Art design pipeline that jointly optimizes shape and color. To stabilize optimization and suppress artifacts, four mechanisms are introduced: (1) projection-alignment component (PAC) selection to reduce surface noise, (2) position-weighted adaptive (PWA) suppression for background noise, (3) internal voxel preservation (IVP) to prevent internal fractures, and (4) shape-color decoupled (SCD) optimization that balance shape and color optimization. AutoMIA generate diverse smooth Mirror Illusion artworks successfully both in the digital and physical world, with only around 76s design time and 2.6 GB memory on average using a single RTX 3090, advancing inverse graphics and computational design. Our code is available at https://github.com/zxp555/AutoMIA.

While post-training backdoor detection and trigger inversion schemes have been developed for AIs used e.g. for images, there is a paucity of such methods for LLMs. First, the LLM input space is discrete, with up to 150,000^k k-tuples to consider with k the token-length of a putative trigger. Second, one must blacklist tokens typical of the putative target response (class) of an attack, as such tokens may give false detection signals. However, a comprehensive blacklist is not available, in general, for a given domain. We develop a highly effective detection and inversion framework for LLMs treated as classifiers. Central to our approach is class subspace orthogonalization (CSO), a novel plug-and-play paradigm for backdoor detection that serves two fundamental roles when applied to LLMs: i) it enhances both sensitivity and specificity of a baseline detector; ii) it provides a form of implicit blacklisting, as it penalizes against inclusion, in a candidate trigger, of tokens that induce signal perturbations "in the direction of" the putative target class of an attack. One version of our detector performs continuous optimization in token embedding space, while a companion trigger-inversion and detection method performs greedy accretion in discrete token space. Our methods give both strong detection performance and accurate inversion of ground-truth triggers on several LLM classification domains, and for several different LLM architectures.

Benefiting from the strong ability to capture data distributions, diffusion models have become powerful tools for solving image inverse problems. The key is to controllably steer the sampling trajectory toward the measurements while respecting the diffusion prior. In this work, we introduce Stochastic Optimal Control Sampling (SOCS), which models the denoising process as a dynamical system and injects control signals via SOC. Previous SOC-based approach addresses inverse problems by optimizing over the entire trajectory, which is computationally expensive. In contrast, we derive a closed-form control update and apply it at each sampling step, pulling the measurement-consistent clean prediction back onto the denoising flow. In SOCS, we can readily modulate the control strength to align with the diffusion model's native capabilities and thereby enhance perceptual quality. Our method is compatible with a variety of linear stochastic differential equation backbones. Extensive experiments across a broad spectrum of image inverse tasks demonstrate that SOCS achieves accurate measurement-aligned reconstructions with improved visual fidelity and stronger quantitative performance.

This paper presents a deep learning-assisted methodology for the inverse synthesis of a compact, wideband inverted Doherty power amplifier (PA). Convolutional neural networks (CNNs) and genetic algorithms (GAs) are jointly employed to generate pixelated Doherty combiner networks that integrate load modulation, impedance matching, power combining, and phase compensation into a single structure. As a proof of concept, we design and fabricate a GaN HEMT Doherty PA with a pixelated output combiner. The prototype achieves a measured peak drain efficiency of 51%-63% and a 6-dB back-off efficiency of 48%-54% over 1.9-2.5 GHz. Within the same frequency range, the measured output power is 44+/-0.3 dBm. Furthermore, with digital predistortion (DPD) applied, the prototype circuit demonstrates an adjacent channel leakage ratio (ACLR) better than -53.2 dBc.

This paper describes an automatic method for adjusting or tuning models of multi-agent motion. Simulating the motion of bird flocks, human crowds, vehicle traffic, and other multi-agent systems is a widely used technique. These simulations model the behavior of a single group member (bird, human, or vehicle). The group behaviors (flock, crowd, traffic) emerge from interactions between group members. These models typically have many numerical control parameters. Even if each parameter is intuitive in isolation, their interaction can be complex and nonlinear. It is challenging to determine which parameters to adjust for the desired change in group behavior. Changing one aspect of group behavior often causes other aspects to change, leading to a tedious process of incremental changes. This work takes an inverse design approach. The desired group behavior is measured with a user-defined objective(/fitness/loss) function and optimized with a genetic algorithm. The objective function used here for basic flocking rewards proper spacing with neighbors, flying near a desired speed, and avoiding obstacles. Interestingly, the vivid alignment seen in bird flocks appears to emerge from maintaining proper spacing between flockmates.

Tool-augmented agents are typically evaluated by their gains under reliable external feedback. Yet these gains leave open a key counterfactual: when feedback is unreliable, would the agent be better off receiving no task evidence? We study this question with a controlled matched-loop comparison that fixes the agent loop, prompt, action space, and decoding, while varying only the returned observation: faithful, misleading, or absent. Across question answering and fact verification, persistent misleading feedback produces a value inversion: agents that benefit from clean tools can perform worse than the matched no-feedback fallback. On HotpotQA, Qwen2.5-7B reaches 44.8 F1 with clean retrieval and 22.3 F1 with no feedback, but drops to 4.7 F1 under shuffled retrieval. The inversion persists under stronger clean retrieval and locally plausible distractors, but weakens when later clean evidence can repair the trajectory. Early trajectory signals predict many failures, yet simple repairs remain fallback-limited: rejecting bad evidence helps only when the exposed fallback is reliable. These results show that clean-tool gains can overstate tool value, and that matched no-feedback fallback controls are necessary for evaluating tool-augmented agents.

Model-based and model-free reinforcement learning are traditionally viewed as separate paradigms: instead of learning a model of the transition kernel $P$, model-free agents typically estimate value functions tied to a specific policy and reward. In this paper, we challenge this dichotomy by proving that value-based agents trained on a sufficiently rich set of reward functions, e.g. using goal-conditioned RL, implicitly encode a unique and accurate world model. To extract this model in practice, we introduce \textit{$P$-learning}, an inverse analogue to $Q$-learning that samples from an agent's $Q$-values, policies and rewards to decode its internal model of the environment. We then provide sufficient conditions on the type and number of goals for which agents encode the true kernel $P$, covering both stochastic and deterministic MDPs over finite or continuous state spaces. Even when our assumptions are violated, we empirically demonstrate that agents trained on a handful of reward functions encode accurate dynamics in $\texttt{Reacher}$, $\texttt{MountainCar}$ and stochastic variants of $\texttt{FourRooms}$. Surprisingly, we find that policies trained exclusively on a \texttt{Reacher} agent's implicit world model are quasi-optimal on out-of-distribution, velocity-based goals despite position-only training -- suggesting that agents contain hidden generalisation capabilities and providing a new lens into the connection between model-based, model-free, and goal-conditioned RL.

LiDAR place recognition determines one's position on a prior point cloud map. The most studied ground-level LiDAR place recognition suffers from pre-visit requirements, incomplete coverage, and limited perspectives. Using pre-acquired, full-coverage Airborne Laser Scanning (ALS) data as an aerial prior map overcomes these drawbacks, making cross-view place recognition necessary and advantageous. However, aerial-ground LiDAR place recognition faces significant challenges, including the domain gap between aerial and ground point clouds, and false positives during initial retrieval. To address these challenges, we present a novel retrieval and re-ranking framework for aerial-ground LiDAR place recognition. Based on the priors that neighboring point cloud patches share similar semantics with anchor patch, our retrieval network introduces patch-level self-supervised learning modules at multiple scales and integrates with scene-level learning to improve global feature discriminativeness between aerial and ground point clouds. Furthermore, leveraging the structured spatial distribution of ALS point clouds, we introduce an Expanded Reciprocal (ER) re-ranking algorithm to exploit neighborhood information maximally and refine each feature based on neighbor features, which are then used to update the similarity matrix for final ranking. Extensive experiments demonstrate that our retrieval network outperforms existing state-of-the-art (SOTA) methods, achieving a 9.8% improvement in average Recall@1 and a 3.2% improvement in average Recall@1% on the CS-Urban-Scenes, while also showing the best performance on the CS-Campus3D dataset. Additionally, our ER re-ranking algorithm further boosts the average Recall@1 by 4.9% on CS-Campus3D and 10.2% on CS-Urban-Scenes without additional training.

Finite-horizon optimal-control computations repeatedly solve two-point Pontryagin boundary value problems whose conditioning can deteriorate as the horizon grows. We give a verifiable data-level certificate under which it does not. Hyperbolicity of the reduced state--costate transition matrix, together with scaled stable--unstable boundary transversality, yields an endpoint-corrected Green inverse with horizon-independent constants and weighted contractions transfer this inverse to the nonlinear problem, so the original Pontryagin endpoint rows $x_0=x_{\rm in}$ and $p_T=r_x(x_T,y)$ carry a unique local stationary branch whose first-order expansion and Lipschitz constants are uniform in the horizon. Consequently the finite-horizon feedback map is horizon-uniformly Lipschitz, first-order expandable, and satisfies an exact shrinking-horizon consistency identity. Symplectic and Riccati criteria certify the hypotheses from matrix data: every stabilizable definite linear-quadratic system with invertible dynamics and a locally concave terminal Hessian at the reference qualifies. Reproducible computations illustrate both certificates.

We prove that computing approximate stationary points of min-max optimization over the hypercube is PPAD-hard for quadratic polynomials. This holds even when the polynomials are multilinear, each variable appears in at most three monomials, and the approximation factor is inverse polynomial. As a direct consequence, we obtain the first PPAD-hardness results for two-team zero-sum polymatrix games.

Realistic visual simulation of food manipulation requires accurate material parameters, yet these are difficult to measure directly and vary across the heterogeneous regions of a single food item. We address the inverse problem of estimating material parameters from a target description of fracture behavior in a non-differentiable continuum damage mechanics simulator. Using orange peeling as a test case, we train a neural surrogate on 2,000 forward simulations and compare Covariance Matrix Adaptation Evolution Strategy (CMA-ES, a gradient-free evolutionary optimizer) with Proximal Policy Optimization (PPO, a reinforcement learning algorithm) across the original 9-dimensional parameter space and two learned 4-dimensional latent representations. Since different oranges have different material properties, a practical inverse system must handle arbitrary targets without retraining. We train a goal-conditioned PPO policy that learns a general inverse mapping: given any target description of peeling behavior, the policy produces a material parameter estimate in a single forward pass (8 surrogate evaluations, approximately 10ms). Operating in a normalizing flow latent space with a shared surrogate evaluator, the goal-conditioned policy achieves 0.642 actual recovery when validated through the simulator, outperforming the original parameter space by 23%. A warm-start extension that initializes CMA-ES refinement from the policy's output further improves recovery to 0.828 with 540 evaluations. These findings provide a practical framework for inverse food physics and lay groundwork for vision-driven material identification from video observations of food manipulation.

Interest in applying data-driven approaches in manufacturing has grown significantly, particularly for mapping complex, high-dimensional relationships. The milling process is one area where predictive models can link influential parameters to surface roughness metrics prior to in situ operations. While this approach offers clear advantages, it faces challenges due to limited datasets and robustness issues in inverse design paradigms. To address these challenges, this paper proposes a machine learning (ML)-based framework for the inverse design of the surface milling process, with a focus on surface roughness as the design objective. The framework employs forward training of two ML models, a deep neural network (DNN) and a random forest (RF) ensemble, both developed using a high-fidelity synthetic dataset generated from a computational simulation framework. These trained models are integrated into a Bayesian optimization (BO) procedure to overcome the multiplicity problem arising from the many-to-one mapping inherent in the dataset. The approach identifies top-performing milling process configurations, considering both process and tool parameters, and presents them from the full solution space. The models achieve average relative errors below 5% when compared to reference results, thereby demonstrating the robustness and reliability of the proposed methodology.

The rapid development of large language models (LLMs) has raised concerns about misuse such as plagiarism, misinformation, and automated influence operations, motivating the need for robust detectors. Recent work has shown that neural representations of writing style are effective for detection and, crucially, robust to adversarial attacks that defeat most existing detectors. However, current style-based detectors rely on authorship labels for training, and are limited to few-shot inference for detection, requiring in-distribution samples that may not always be available. We learn discriminative style features without authorship labels by training a style encoder to reconstruct human-authored text from its machine-generated paraphrase; freezing a semantic encoder during training biases the style encoder to capture only the non-semantic features needed for reconstruction. We evaluate the learned representations via two detection strategies: a few-shot detector and a zero-shot DeepSVDD-based detector. Across benchmarks, our method matches or outperforms all baselines in the few-shot setting and, in the zero-shot regime, is competitive with fully supervised classifiers on in-distribution test data while generalizing better to unseen LLMs. Beyond detection, the learned representations generalize to unseen tasks, achieving competitive performance on authorship verification and fine-grained style discrimination despite never being trained on either objective.

Acoustic metamaterial (AMM) inverse design is particularly challenging for broadband target responses due to acoustic dispersion: a structure that matches the desired response at one frequency may deviate at others, and modifying geometry to improve one sub-band often perturbs neighboring sub-bands. Yet existing broadband inverse-design approaches are either constrained by predefined templates, or rely on image representations that fail to preserve the geometric precision and structural connectivity required by acoustic structures. We present MetaSeq, a physics-guided, sequence-based generative framework for acoustic metamaterial inverse design. At its core, MetaSeq introduces a language that represents each AMM as a structured sequence, rather than as a pixel grid or fixed template. This representation preserves precise geometry, explicitly encodes connectivity, and casts inverse design as a sequence-to-sequence task from target response to structure sequence. MetaSeq further constructs a balanced, high-fidelity dataset with efficient calibration and complexity-based sampling. To address the one-to-many nature of inverse design, MetaSeq combines supervised pretraining with reinforcement learning fine-tuning guided by a physics-based solver and validity checker. Extensive evaluations against COMSOL and five baselines show that MetaSeq reduces response error by 45% over the best baseline.

Averaging a neural network over its random parameters and marginalizing a Gaussian sector are the same operation, the Schur complement of the eliminated block, and when that block is closed it returns a covariance and its inverse. That is all a network ensemble produces, the closed case. The open case is missing, and nuclear reaction theory has it worked out. Projecting a scattering problem onto a chosen set of channels, with the rest carrying probability irreversibly to a continuum, leaves a non-Hermitian effective generator that conserves and itemizes exactly what it loses: the nuclear optical model and its generalized optical theorem. I set the two cases side by side using only the moments of a distribution, the algebra of Gaussians, and block inversion, no field theory, and give the closed-case dictionary in full: the neural tangent kernel is the Fisher sensitivity kernel, the infinite-width Gaussian limit is the Gaussian-process emulator, and the lazy-to-feature transition is the validity boundary of a reduced-basis emulator. I then test the open export on a truncated attention map, a token-level transfer operator, and a sparse expert router, and report a mostly negative result. The conserved flux ledger ports wherever openness is genuinely present, but its distinctive content is absent, an artifact of the chosen partition, or pinned near a floor by the training objective, and the operationally useful uncertainty turns out to be epistemic, living in the closed half of the correspondence, not the open one. The negative has a structural reason this note makes precise: the open case needs an eliminated sector with a continuous spectrum and wave-like, not relaxational, dynamics, which mainstream learning's finite or dissipative objects do not supply. This is a note, not a result; its main finding is that negative one, and its value is the map that locates it.

Interatomic potentials (IPs) enable large-scale atomistic simulations beyond the reach of first-principles methods, but their predictive reliability depends critically on the selection of training data, quantified uncertainty, and model expressiveness. Active learning (AL) provides a principled framework for constructing efficient and accurate IPs, yet most strategies reduce parameter uncertainty without explicitly accounting for the specific material properties being predicted. The information-matching (IM) approach addresses this limitation by requiring that the selected training data provide at least as much parameter space information as needed to achieve prescribed uncertainty targets for selected quantities of interest (QoIs). Here, we apply IM to develop bespoke IPs specifically tailored for predicting plastic strength in metals. Due to the high computational cost of simulating plastic strength, we employ an indirect IM strategy that targets inexpensive intermediate QoIs that correlate with strength. The IM method enables precise parameter constraints with minimal training data, yielding precise predictions for both the intermediate QoIs and plastic strength. Yet, model error remains a key limitation, and a post hoc uncertainty inflation correction provides a viable means to mitigate this limitation. These findings illustrate both the promise and limits of uncertainty-aware AL for predicting complex material properties.

Text-guided diffusion models have become effective tools for real-image visual editing, where the edited image must follow a target instruction while preserving editing-irrelevant structure. Most training-free editors rely on inversion: a source image is mapped to a noisy latent trajectory and the terminal latent is reused for target-prompt denoising. This reuse is useful for preservation, but it also couples source reconstruction and target editing. The resulting trajectory mismatch may either damage background/layout details or over-constrain the intended edit. This paper presents Consistent-Inversion, a training-free reverse consistency guidance framework for structure-preserving visual editing. Instead of treating the inverted source latent as a fixed initialization, Consistent-Inversion checks whether an intermediate target trajectory can be reversed toward the source inversion trajectory under the source prompt. To make this check well-defined, we construct an auxiliary target-side noise representation, perform source-guided reverse denoising, and use the resulting reverse consistency discrepancy as a correction signal for selected early target denoising steps. The method does not update model parameters, is compatible with inversion-based editors, and introduces only a small inference overhead when applied sparsely. Experiments on PIE-Bench show that Consistent-Inversion improves background and structural fidelity under a unified SD3.5 protocol while maintaining target-prompt alignment, and compatibility experiments further verify the same correction principle on classical Stable-Diffusion inversion pipelines.

Aggressive distillation of the diffusion U-Net inverts the per-frame bottleneck of real-time text-to-image pipelines: once the denoiser is a 4-step or 1-step distilled student, the text encoder becomes the critical path. This inversion is most acute in vision-aware edit diffusion, where the encoder is a multimodal large language model (MLLM). We study a 0.39B distilled edit U-Net paired with a 2.13B MLLM text encoder (Qwen3-VL) and present a streaming pipeline for this regime built on three mechanisms that keep the encoder off the denoiser's critical path rather than shrinking the encoder: asymmetric side-stream / main-stream CUDA pipelining with batched text-encoder amortisation, a compile-friendly ControlNet-LLLite reformulation that folds the whole U-Net + adapter stack into one fused graph, and a periodic conditioning-refresh schedule with a hook subset that amortises the per-frame conditioning cost. On a single consumer RTX 3090 Ti at 512x512 this sustains 27-30 fps over a 480-frame run; at the same operating point steady-state throughput scales to 55 fps on RTX 4090 and 74 fps on RTX 5090. This shows that once distillation is aggressive enough, further gains come from encoder-side systems work rather than further denoiser compression -- the opposite lever from the one the streaming-diffusion literature has optimised to date. We report video-rate streaming throughput, not interactive low latency, and locate our numbers against same-stack StreamDiffusion re-runs as systems context, not a superiority claim. The released oil-painting adapter generalises within in-clip noise to 19 unused DAVIS-2017 sequences and 15 non-DAVIS clips from seven sources; prompt-level generalisation to unseen styles is bounded and reported separately.

Metasurfaces enable precise manipulation of electromagnetic waves for applications such as beam steering, sensing, and stealth technology. However, inverse design of metasurfaces with targeted EM responses remains challenging due to the computational expense of iterative full wave simulation driven optimization and the limited conditioning fidelity and diversity of existing generative approaches. To address these challenges, this paper presents a generative inverse design framework for controllable and physically consistent metasurface synthesis under continuous spectral constraints. The proposed approach employs a progressively growing Wasserstein generative adversarial network with gradient penalty integrated with feature wise linear modulation based conditioning for stable propagation of continuous spectral and fabrication constraints. EM consistency is embedded directly into the generative learning process through a surrogate assisted spectral alignment loss, enabling physics constrained generation during training. Further, a determinantal point process based diversity regularization strategy is incorporated to generate geometrically diverse yet spectrally consistent realizations for the same target response. The effectiveness of the proposed framework is demonstrated through the generation of practically realizable metasurface absorbers exhibiting diverse reflection characteristics in the frequency range of 2 to 18 GHz. EM simulations validate that the generated designs meet the target specifications with high accuracy. The final proposed framework achieved an average mean squared error of 0.0052, diversity score of 0.8730, band alignment accuracy of 0.8533, and a valid EM design generation percentage of 89.57, clearly demonstrating its capability to generate highly accurate, diverse, electromagnetically consistent and fabrication realizable metasurface configurations.

Inverting a robotic task requires more than reversing symbolic state transitions or rewinding motor trajectories. In robot manipulation tasks, symbolic inverse plans often fail to fully restore the effects of forward executions under continuous interaction dynamics. We present a hybrid framework for inverse manipulation that derives inverse-skill objectives from STRIPS-like operators automatically extracted from demonstrations through soft geometric predicates. For each extracted operator, we construct an inverse restoration objective that preserves preconditions, restores delete effects, and negates add effects. A task planner first attempts to satisfy this objective using available action primitives. Unresolved symbolic predicates then induce a residual operator learning problem solved through Reinforcement Learning (RL). We evaluate the framework on the ManiSkill3 PushCube task. For a forward pushing skill, the symbolic inverse performs a coarse pick-and-place restoration, while a residual Soft Actor-Critic policy refines the cube pose to satisfy the remaining inverse predicates. Our results show that predicate-derived residual control can turn an approximate symbolic inverse into a physically grounded inverse skill.

Automatic-differentiation-based inverse analysis methods, including physics-informed neural networks (PINNs) and differentiable programming, have recently shown great promise due to their ability to compute accurate gradients and convergence efficiency. However, their applicability to falling weight deflectometer (FWD) backcalculation remains unexplored. This study critically evaluates PINN-based inverse analysis for a multilayer pavement system and investigates differentiable finite element method (DiffFEM) as an alternative based on a synthetic benchmark. The standard PINN does not recover layer moduli because of the sharp domain discontinuities inherent to layered pavement systems. Although we use an extended PINN with domain decomposition (XPINN), which shows better performance on discontinuous domains, its performance remains highly sensitive to loss weighting and network architecture, and degrades under measurement noise. By contrast, DiffFEM consistently achieves more accurate, stable, and computationally efficient inversion results. These results indicate that DiffFEM, which enforces the governing physics as a hard constraint, yields better accuracy, robustness, and computational efficiency than PINN-based approaches, in which the governing physics is imposed as a soft constraint through the loss function. More broadly, the findings suggest that the choice between PINN- and DiffFEM-based inverse analysis needs careful consideration, with DiffFEM offering practical advantages when an efficient and robust differentiable forward solver is available.

This paper studies the problem of inverting the DDIM image generation process to recover latent variables, particularly the initial noise map, from a generated image. Existing methods often struggle with accuracy in this task. We propose a novel hybrid approach that combines direct inversion via gradient descent for the first step, followed by a fixed-point method for subsequent steps. Empirical evaluations across three datasets demonstrate that our method significantly improves the prediction of initial latent variables while achieving superior reconstruction accuracy. Additionally, we introduce a new evaluation, called the self-interpolation test, which assesses the quality of images generated from interpolated points between the true and predicted latent maps, offering deeper insights into performance. Our results reveal that while existing methods perform reasonably well in reconstruction, they consistently fail to accurately predict the initial latent variables, resulting in poor performance on the self-interpolation test. In contrast, our method outperforms all others across all metrics, providing valuable insights into diffusion models and enhancing their applications in image generation and editing.

The transition from single-turn models to Multi-Agent Systems (MAS) promises enhanced problem-solving capabilities, yet the centralized orchestration topology remains a critical point of fragility. To analyze this, we propose a Mean-Field Entropy Dynamics framework, modeling the orchestration process as a system governed by the competing forces of task resolution and cumulative context loading. To facilitate validation, we introduce Inverse Workflow Generation (IWG), a multi-agent pipeline that synthesizes process-verifiable, high-complexity benchmarks with dense intermediate checkpoints. We demonstrate that our entropy dynamics model fits empirical trajectories, providing physically interpretable parameters that quantify system stability and performance collapse. Crucially, our analysis uncovers a ``Reasoning Trap": while reasoning-heavy models excel in isolated tasks, they frequently fail as orchestrators due to context squeezing. Elucidating the physical mechanisms underlying the Orchestrator and quantifying systemic uncertainty offers insights for the MASs' architectural design.

Inverse reinforcement learning (IRL) typically assumes demonstrations from a single optimal demonstrator, but in many applications data come from multiple imperfect demonstrators with heterogeneous suboptimality levels. We study reward learning in this setting through a feasible-reward-set framework: for each demonstrator, we encode its declared suboptimality level as a linear constraint and intersect the resulting feasible sets across demonstrators. Our theoretical analysis shows that the joint feasible set shrinks monotonically as data are added, and we give an exact characterization of when a new demonstrator strictly tightens it. We further establish two recovery guarantees for the feasible reward set of the ground-truth optimal demonstrator: one bound depends on closeness to the optimal occupancy, while the other requires only sufficient coverage and no near-optimal demonstrator. On the practical side, we introduce strategies to address the inherent reward ambiguity in the obtained reward set and provide an offline algorithm with function approximation for high-dimensional environments. Experiments in tabular grid-world and large language model (LLM) fine-tuning settings are consistent with the theoretical predictions and demonstrate the effectiveness of the proposed framework over baselines.

Photonic crystal fiber (PCF) inverse design remains challenging because candidate geometries must satisfy coupled optical targets under expensive electromagnetic simulation. Existing pipelines improve surrogate prediction or one-shot parameter recommendation, but they do not accumulate reusable design knowledge across iterative trials. We formulate PCF inverse design as a memory-policy learning problem and propose SkillPCF, a closed-loop agent framework that combines a physics-guided memory skill bank, reinforcement-learned skill selection, and simulator-grounded skill evolution. We further construct a real-world dataset with 479 expert interaction traces (2,507 spans) and 553 memory-dependent evaluation queries covering dispersion engineering, loss optimization, and multi-objective design. Experiments across multiple LLM backbones and classical baselines show that SkillPCF achieves stronger design-quality and efficiency trade-offs under practical simulation budgets, demonstrating the effectiveness of our proposed memory-skill learning paradigm for physics-aware PCF inverse design.

Mathematical reasoning benchmarks are vital for evaluating large language models (LLMs), but many are static and repeatedly exposed through public evaluation and training pipelines, making it difficult to separate genuine reasoning from memorization. Meanwhile, manually constructing new math problems with reliable answers remains costly. We introduce ReverseMath, a scalable method for generating new math problems through answer inversion. Given a problem and its answer, ReverseMath masks a numerical value in the original problem, treats the original answer as a known condition, and rewrites the problem so that the masked value becomes the new answer. The generated problem reverses the original input-output relation, making its answer known by construction. We study ReverseMath for both evaluation and training. For evaluation, paired original/reversed problems reveal substantial behavioral shifts: models sometimes fail on reversed problems and even incorrectly output the original answer, suggesting memorization-like behavior. For training, ReverseMath provides automatically labeled reversed problems as data augmentation for reinforcement learning (RL). Experiments show that including ReverseMath-generated data improves mathematical reasoning performance across multiple benchmarks, demonstrating its value as both an analysis tool and a scalable source of verifiable training data.

Polymer discovery is central to fields ranging from energy storage to biomedicine, but it is hindered by an astronomically large chemical design space and fragmented representations of structure, properties, and prior knowledge. This fragmentation leaves many AI models disconnected from physical and experimental reality, restricting their ability to support directly actionable design decisions. Here we introduce PolyFusionAgent, an interactive framework coupling a multimodal polymer foundation model (PolyFusion) with a tool-augmented, literature-grounded design agent (PolyAgent). PolyFusion aligns complementary polymer views including sequence, topology, 3D geometry, and fingerprints across millions of polymers to learn a shared latent space transferable across chemistries and data regimes, improving thermophysical property prediction and enabling property-conditioned generation of chemically valid, structurally novel polymers beyond the reference design space. PolyAgent closes the design loop by linking prediction and inverse design with evidence retrieval from the polymer literature, proposing, evaluating, and contextualizing hypotheses with explicit precedent in one workflow. Together, PolyFusionAgent enables interactive, evidence-linked polymer discovery combining large-scale representation learning, multimodal chemical knowledge, and verifiable scientific reasoning.

The inverse problem of multilayer thin-film optical coatings design represents a complex combinatorial-continuous optimization challenge. We present PRISM (Position-encoded Regressive Inverse Spectral Model), a unified decoder-only autoregressive transformer that streamlines this process by jointly predicting discrete material selection and continuous thickness regression within a single backbone. PRISM introduces two primary architectural innovations: (1) spectrum prefix conditioning, which utilizes standard prefix tokens for in-context target injection, and (2) cumulative-depth Rotary Position Embeddings, which encode continuous thickness directly into the positional representation to preserve the physical spatial relationships of the stack. Our benchmarks demonstrate that a PRISM-13M model reduces MAE by over 50% compared to other transformer baselines while utilizing only one-fifth of the parameters. Furthermore, a 44M-parameter variant achieves state-of-the-art performance (MAE = 0.010) on our in-distribution validation benchmark and operates significantly faster than simulated annealing, offering a highly efficient alternative to classical optimization methods.

Bayesian inverse design provides a principled framework for inferring aerodynamic geometries from sparse flow observations while quantifying uncertainty. However, its practical use in computational fluid dynamics (CFD) is severely limited by the cost of repeated high-fidelity simulations required for gradient-based Markov chain Monte Carlo (MCMC) sampling. While surrogate models are commonly proposed to reduce this cost, their effect on posterior geometry and uncertainty, especially for shock-dominated flows, remains poorly understood. In this work, we demonstrate that neural operator surrogates can be embedded directly within the MCMC inference loop while preserving posterior structure. Using a fully Bayesian inverse formulation of quasi-one-dimensional nozzle flow, we demonstrate that geometry parameterization plays a decisive role in identifiability and posterior conditioning, with cubic B-splines yielding stable and physically meaningful uncertainty estimates. Building on this formulation, a Deep Operator Network trained on CFD-generated data is substituted for the CFD solver within a No-U-Turn Sampler, while keeping the likelihood model, priors, and sampling configuration unchanged. Across sparse to fully observed regimes, surrogate-based inference reproduces the posterior geometry and uncertainty trends of the CFD reference. As a result of surrogate integration, total inference time is reduced to under one second, corresponding to a speedup exceeding three orders of magnitude. In addition, a direct inverse neural operator is examined as a deterministic alternative for inverse design, enabling single-shot geometry reconstruction without posterior sampling. These results demonstrate that neural operator-accelerated Bayesian inference enables practical, uncertainty-aware inverse design workflows for aerodynamic applications.

The widespread integration of Large Language Models (LLMs) necessitates rigorous and systematic safety evaluation. Existing paradigms either rely on constructed benchmarks to assess safety from predefined perspectives, or employ dynamic red-teaming to probe potential vulnerabilities. While effective, these approaches face challenges, as they depend heavily on expert domain knowledge, offer limited systematic guarantees, and are vulnerable to rapid obsolescence. To address these limitations, we introduce a novel framework POLARIS that brings the rigor of specification-based software testing to AI safety. POLARIS first compiles unstructured natural-language policies into First-Order Logic (FOL) representations, establishing a traceable link between high-level rules and concrete test cases. This formalization enables the construction of a Semantic Policy Graph, where complex policy violation scenarios are encoded as traversable paths. By systematically exploring this graph, POLARIS uncovers compositional violation patterns, which are then instantiated into executable natural-language test queries, enabling coverage-driven and reproducible safety testing. Experiments demonstrate that POLARIS achieves higher policy coverage and attack success counts compared to established baselines. Crucially, by bridging formal methods and AI safety, POLARIS provides a principled, automated approach to ensuring LLMs adhere to safety-critical policies with verifiable traceability. We release our code at https://github.com/huac-lxy/POLARIS.

We present a neuro-inspired framework for embodied planning and control. Building on three principles that enable fast and highly effective goal-directed behavior in the mammalian brain - paired forward/inverse internal models, open-loop multi-step motor commands, and sequential, hierarchical organization of action - our Inverter framework uses learned components, trained end-to-end through Inverse Learning (IL) and supplemented where natural by analytic or algorithmic modules; we formalize IL and delineate it from supervised, reinforcement, and imitation learning. IL bridges Reinforcement Learning (RL)-style amortization, which runs in a single forward pass but emits only one action at a time, and Optimal Control (OC)-style sequence planning over whole trajectories, but with iterative test-time computation. Single Inverters or hierarchical n=2 Inverter stacks match or improve on offline-RL and diffusion-planner baselines on all 3 maze2d and 6 antmaze D4RL variants by an average of +24.2% (range -1.9% to +78.2%), at one-to-two orders of magnitude less inference compute time. Distinctively, optimizing through the Forward Model (FoM) over the entire T-step action sequence - rather than per step - lets Inverters produce smooth, goal-coherent, trajectory-wide structure and reach control policies closer to the analytic optimum than the policy underlying the training data itself. We also identify a failure mode of IL: FoM hacking under narrow training-data coverage, which we mitigate by using random training data with broader coverage. As an application example, a Pulse Inverter synthesizes arbitrary single-qubit quantum gates with fidelity matching the standard iterative numerical baseline (GRAPE), at more than 1000x lower per-gate compute time. In summary, we conclude that IL enables a versatile class of world-interfaces, especially for latency- and resource-critical embodied AI.