Papers

We introduce Retrieval-Augmented Interpretable Learning (RAIL), a probabilistic meta-learning framework for zero-shot generation of task-specific interpretable models that synthesizes coefficient-space structure from natural-language task descriptions and a memory of previously learned task-specific predictors. RAIL retrieves related source tasks, transfers structure through coefficient space, and generates a new predictor in the original diagnostic-feature space, enabling zero-shot and few-shot clinical procedure prediction with feature-level explanations. Its probabilistic formulation provides uncertainty over retrieval, model coefficients, and predictions, supporting uncertainty-aware deployment: uncertain predictions or unstable explanations can be flagged for additional clinical review rather than treated as automatic decisions. This makes RAIL particularly suited for healthcare settings, where prediction tasks are highly long-tailed, new clinical targets arise frequently, and models must remain inspectable, uncertainty-aware, and compatible with human oversight. Across long-tailed clinical procedure prediction tasks, RAIL improves low-data model generation, benefits from clinically informed task representations, and yields retrieval, uncertainty, and coefficient-level diagnostics that make model behavior more transparent. These results suggest a path toward scalable clinical prediction systems that can adapt to new tasks while preserving interpretability and reliability.

Regional climate prediction presents unique challenges for time series foundation models, which typically process temporal patterns through single-pass inference. Expert climatologists, in contrast, employ multi-scale temporal analysis and iterative refinement based on systematic error diagnosis. We present RGMR (Residual-Guided Multi-Resolution Refinement), an inference-time framework that adapts pre-trained foundation models to perform structured coarse-to-fine refinement for climate forecasting without updating backbone parameters. Applied to drought forecasting using the Standardized Precipitation Evapotranspiration Index (SPEI), RGMR is architecture-agnostic across the three TSFM backbones evaluated per site (TimesFM, TimeGPT, TabPFN) and consistently lowers test-set MSE on three South Australian sites and three additional regions outside South Australia. Applied to TimesFM, the wrapper reduces one-month-ahead SPEI MSE by up to 18.9% across the three South Australian sites (mean reduction $\approx$18.7%). Overall, RGMR provides a practical route for deploying frozen TSFMs in regional climate forecasting workflows.

As large language models (LLMs) process increasingly longer prompts, computation and KV-cache memory costs have emerged as major bottlenecks in inference systems. Existing input-level prompt compression methods address this, but rank each sentence by a scalar relevance score, treating the document as an unstructured pool of words and sentences. Under tight budgets, this causes theme collapse, where the dominant theme(s) of a document consumes the budget, discarding less-frequent yet task-relevant themes. Preserving thematic coverage instead requires allocating the budget across recurring themes rather than scoring sentences in isolation. To this end, we propose SALT, a model-agnostic extractive framework that organizes per-sentence keywords into a trie ordered by sentence frequency (SF), a lightweight, reusable proxy for document thematic structure. This trie-based organization smooths memory allocation and prevents dominant themes from monopolizing the budget. Multi-anchor retrieval activates trie nodes labeled by query keywords at any depth, and the trie persists across dialogue turns, supporting multi-turn use without re-encoding the document. By preserving document themes, SALT reduces the prefill computation and memory cost of long-context prompts while remaining composable with KV-cache methods that target decoding-time latency and memory.

Motif discovery, the search for recurring patterns within a time series, is a core primitive of exploratory data analysis. A pattern, however, is defined by its duration, which analysts rarely know in advance. To resolve this unknown duration, an interval of window lengths is defined, and the accepted method is to try every length in that interval. Existing pan matrix profile (PMP) methods compute one z-normalized matrix profile per length, so $L$ lengths cost $L$ quadratic self-joins over the same series. We introduce Panache, to our knowledge the first one-pass streaming algorithm for z-normalized PMP motif discovery. It replaces the repeated self-joins with a single scan whose runtime is near-linear in the series length. The key observation is that mean-centering a subsequence changes only its DC Fourier coefficient, so the non-DC spectrum of every z-normalized subsequence can be maintained online by sliding-DFT recurrences and running statistics. This spectral state is the key under which similar subsequences collide in an occupancy-controlled hash directory and, through Parseval's theorem, yields a lower bound that rejects most colliding pairs before any exact computation. Panache computes every data-dependent parameter itself, leaving only a resource budget to tune. At the default budget, it recovers all top-20 pan-motifs against exact fixed-exclusion ground truth on 17 UCR configurations, and is faster than every CPU and GPU baseline benchmarked in this paper. On Wafer at five million samples over 51 lengths, Panache completes one pass in 2.9 minutes and emits the exact motifs in 6.0 minutes, against 7.95 hours for the fastest exact CPU baseline and 38.3 minutes for SCAMP on an H100 GPU.

The running-time distribution of a randomized algorithm is computed under independent randomness, but independence is rarely what a source guarantees. We study sources $\nu$ satisfying $\nu[w]\le DP[w]^s$ for every finite prefix $w$ of the random tape, where $P$ is an independent reference law, $0<s\le1$, and $D\ge1$; individual choices may be predictable, even determined by the past. The worst-case probability of any closed tape event $E$ is exactly $\min\{1,DC_s(E)\}$, where $C_s(E)$ is the infimum cost of covering $E$ by prefixes of varying depth, a tree max-flow/min-cut identity that makes worst-case survival probabilities exact and optimizable over the algorithm's choices. Three applications follow. For $n$ tasks on one machine, each retried until the next random symbol lies in its success set, every schedule has the same makespan distribution under independent randomness, yet under our constraint two fixed orders miss a linear deadline with worst-case probabilities $1$ and $\exp[-\Theta(n)]$; a static priority rule is optimal at every deadline. For the standard local walk on a $k$-CNF with an assignment that satisfies a majority of each clause, we determine the sharp source threshold $s_*$. Below $s_*$, on some instances a single admissible source forces nontermination however clauses are selected; at $s_*$, with fixed $D$, the expected number of flips is at most cubic in the initial Hamming distance, against linear under independence, with matching worst-case instances; and any fixed margin above $s_*$ restores linear dependence on the distance. Third, verified backtracking for noisy predecessor search remains correct under a sufficiently strong bound on the comparison errors. In every setting the algorithm may also restart, which supplies no fresh randomness; restarting restores exponential tails exactly when the nontermination event has a prefix cover of cost below one.

Few-shot Test-Time Domain Adaptation (FSTT-DA) seeks to adapt models to novel domains using only a handful of unlabeled target samples. This setting is more realistic than typical domain adaptation setups, which assume access to target data during source training. However, prior FSTT-DA approaches fail to effectively leverage source domain-specific knowledge, relying on shallow batch normalization updates, prompt-based methods that treat the model as a black box, or ensembling strategies that do not capture cross-domain relationships. To address these limitations, we introduce a new FSTT-DA framework that integrates LoRA fine-tuning with model merging. In our approach, separate LoRA modules are fine-tuned on CLIP's vision encoder for each source domain. Since LoRA modifies only a small fraction of the model's parameters, it retains the base model's generalized knowledge while internally learning domain-specific features. To adapt the learned knowledge to a specific target domain, we propose a hypernetwork trained via meta-learning that generates per-column merging factors to combine LoRA modules. Given a small batch of target images, the hypernetwork produces merging weights that fuse source LoRA modules into a single adapted representation. Our results demonstrate state-of-the-art performance across various domain adaptation datasets. Our code is publicly available at https://github.com/nahbois4321/DA-MergeLoRA.

Background. Predicting conversion from mild cognitive impairment (MCI) to Alzheimer's disease (AD) is central to trial enrichment and care planning, yet existing models provide no individual-level uncertainty estimates and rarely include transparent leakage audits. We introduce the first application of persistent homology to longitudinal clinical trajectory point clouds for this task, and the first split-conformal individual risk guarantee for any AD-conversion model. Methods. We analysed 741 MCI subjects (240 converters, 32.4%) from ADNI with a uniform 4-year follow-up cap. Five leakage sources were corrected; without them a naive pipeline achieved AUC=0.934, inflated by +0.075. Vietoris-Rips persistent homology and sublevel-set proxies were combined with trajectory slopes and engineered features (76 total) in a stacking ensemble evaluated by 5-fold cross-validation. Results. Cox and Random Survival Forest models with TDA features achieved concordance C=0.799 and C=0.826 versus C=0.753 and C=0.812 without (+0.045 and +0.014). The primary nested AUC is 0.840 (same-fold bound 0.866); external AUC was 0.879 on a zero-overlap ADNI-2/GO/3 cohort. H0 persistence entropy was the top SHAP feature and significantly associated with APOE4 dosage (Spearman r=-0.191, p<0.0001, Bonferroni-corrected). Cross-conformal coverage was 90.4%+-2.2% (target 90%); empirical external coverage 96.9%. Maximum fairness gap in false-negative rate across seven subgroups was 0.092. Conclusions. We propose H0 persistence entropy as a topological biomarker of cognitive decline and demonstrate that a leakage-audited, conformally calibrated pipeline reaches competitive accuracy with individual-level uncertainty quantification not previously available for this task.

First-principles calculations are rarely single solver calls: they are multistage workflows in which structures, settings, and saved densities must pass correctly between dependent stages. Language models can write a valid single input, but reliability collapses once stages are chained: a dropped dependency, wrong file handoff, or hallucinated keyword can invalidate results even when the solver runs, and such errors surface only after costly execution. We introduce LatticeMind, a validation-gated agentic framework that converts natural-language requests into executable, checkable density functional theory (DFT) projects. A workflow contract specifies required stages, files, and dependencies; deterministic validators inspect the project before any solver launch; failed checks trigger bounded repair; and reports remain traceable to project files. On a 44-case RESCU benchmark spanning total-energy, density-of-states, band-structure, magnetic, phonon workflows, three non-flagship LLM backends reproduced every reference value; 119 of 132 runs passed on the first validated plan and the rest after one repair cycle. Ablations identify the workflow contract and pre-execution validation as the principal reliability mechanisms; a conventional trial-and-repair baseline reaches 71% at twice the token cost per success. The same architecture reproduces every reference value on a 19-case VASP benchmark, demonstrating transfer across solvers. Beyond these task families, LatticeMind generated and validated the 23 inputs of a multistage study of Rh-induced electronic responses at a Rh$_6$/In$_x$Ga$_{1-x}$N photocatalyst interface. These results establish workflow contracts, deterministic validation, bounded repair, and traceable records as a practical foundation for reliable AI-assisted scientific computing, where preventable errors are caught before execution and the solver is never the first validator.

Simulating societies of many large language model (LLM) agents is expensive, yet the questions asked of such simulations are usually macroscopic: phase behaviour, stylised facts, and scaling with the number of agents $N$, not the cognition of any single agent. We turn a statistical-physics observation into a method: replace each LLM agent by a low-parameter model fitted from a few hundred to a few thousand cheap queries, then run the society at any $N$ on a laptop. Whether this works is decided before the simulation runs, chiefly by what each agent perceives. We introduce an [interaction order x memory] taxonomy that maps perception and memory to an effective theory and a predicted $N$-trend of the surrogate error. We validate it on a faithful reimplementation of the LLM macroeconomy EconAgent and seven further named LLM simulations, with agent decisions cloned from genuine LLM elicitations (primarily DeepSeek) for a few dollars; the predicted error trends hold cell by cell, and the two refuted predictions, both on a strongly saturating response and traced to its curvature, are themselves matched quantitatively by the theory with no free parameters.

Object-centric learning aims to represent scenes as objects whose properties can be reused in new combinations. Existing evaluations usually score segmentation, single-image factor prediction, or downstream accuracy, but these tests do not directly ask whether a per-object representation behaves correctly under a controlled semantic edit. We introduce EditCLEVR, a paired-scene intervention benchmark in which each example contains a before/after pair of CLEVR-style renders with the same object indices and scene layout, and either exactly one known attribute change on one known object or a no-edit re-render for drift measurement. The protocol includes probe-free diagnostics for representation-change localization and stability, together with probe-decoded semantic faithfulness metrics that test whether the predicted scene change matches the intended intervention across in-distribution and compositional out-of-distribution (OOD) suites, allowing code-space movement and decoded object-attribute correctness to be evaluated separately. We introduce the semantic metric Scene-Graph Intervention Accuracy (SGIA), which requires the full after-scene prediction to be correct and the only predicted before-to-after semantic change to be the intended object-factor edit. We also establish Delta-SGIA as a companion diagnostic that checks the single-site change pattern without requiring the full after-scene graph to be correct. Baseline evaluations on ground-truth-mask backbones, learned-slot models, SAM 2 + frozen-ViT models, and one mask-feature hybrid indicate that CoGenT-OOD-core degradation can persist under ground-truth instance masks, that mask source accounts for part but not all of native performance, and that locality or stability alone can overstate semantic faithfulness. Code is available at https://github.com/torux-bughunter/EditCLEVR.

Nuclear fusion has made significant progress in recent years and is expected to become one of the most important pathways to addressing global energy challenges. This paper focuses on observing plasma using visible-light cameras, analyzing its spatio-temporal motion cues, and predicting the two-dimensional spatial distribution of light intensity, aiming to provide a foundational basis for future scientific experiments using deep neural networks. Specifically, we propose Delta-InvFormer, a novel backbone network centered on a differential Transformer. The key insight is that by taking consecutive video frames as input, we can better capture the dynamics of the plasma. Moreover, spatial and temporal differential self-attention effectively mitigates interference from noisy signals, ensuring high-quality feature extraction. These features are then fused into a compact and informative representation, which is fed into a decoder network to predict the distribution. Based on real experimental data collected from the Experimental Advanced Superconducting Tokamak (EAST) large-scale scientific facility, our results demonstrate that the proposed model not only significantly accelerates traditional methods for distribution prediction but also achieves competitive reconstruction accuracy. The source code of this paper will be released on https://github.com/Event-AHU/OpenFusion

Logic Gate Networks (LGNs) compute through compositions of Boolean operations, yet existing LGNs do not reliably benefit from increased depth. We identify two causes: optimization collapse and topology-induced degradation of output-specific credit that persists even after skip-biased initialization and straight-through estimation stabilize training. We introduce Input-Anchored Logic Gate Networks (IALGNs), in which each gate combines a private hidden spine with a direct input anchor. This topology prevents output-path merging while retaining input access at every layer. Credit diagnostics show that random wiring dilutes or conflicts output-specific gradients, whereas IALGN maintains usable and coherent credit. Random-$k_x$ relaxation improves anchor selection without relaxing the spine. Across MNIST, CIFAR-10, and CIFAR-100, IALGN exhibits consistent fixed-width depth–accuracy scaling up to 150 layers, while alternative topologies saturate or degrade. Linear probes, topology ablations, and operation-aware analysis show that trained IALGNs preserve private states and apply sparse anchor-conditioned updates. These results indicate that scalable LGN depth requires both stable optimization and credit-preserving information access.

Multimodal emotion recognition in conversation (MERC) can leverage multimodal and contextual cues to boost recognition performance. However, existing fusion approaches in MERC often ignore modality-specific uncertainty across utterances caused by conflicting cues, varying noise, and missing modality-specific signals. We propose EmoEUS, an explicit uncertainty supervision framework for MERC. EmoEUS performs uncertainty-aware multimodal fusion by dynamically weighting modalities using learned variance estimates. We also introduce an explicitly supervised loss that aligns each utterance's predicted variance with the distance between the utterance's distributional representation and its emotion- and modality-specific cluster center. Experiments on IEMOCAP and MELD show that EmoEUS consistently outperforms state-of-the-art methods.

Accurate prediction of ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) is important for drug discovery. Most predictors use undirected molecular graphs and pairwise edges. This choice misses asymmetric interactions, nonreversible dynamics, and motif level effects from functional groups and ring systems. We propose ChemHyperMag for multitask ADMET prediction under missing labels. ChemHyperMag builds a functional group hypergraph from rings, BRICS fragments, Bemis-Murcko scaffolds, and bonds. It also defines a potential driven nonreversible flow guided by electronegativity and Gasteiger partial charges. The resulting circulation is encoded by a Hermitian magnetic Laplacian and processed with a magnetic Chebyshev encoder. We perturb magnetic phases to form stochastic views and train with an InfoNCE objective. Experiments on multiple ADMET benchmarks show improvements over recent methods with fewer labeled samples and no conformers. ChemHyperMag is scalable and provides interpretable directional signals through its magnetic phases.

The deployment of reliable lithium-ion battery management systems is crucial for accelerating electrification, yet the joint prognosis of State of Health (SOH) and Remaining Useful Life (RUL) remains severely hindered by task heteroscedasticity. Conventional multi-task learning frameworks fail to balance the bounded, low-variance noise of SOH estimation with the unbounded, nonlinearly expanding uncertainty of long-term RUL predictions. Here, we present the Rotary SOH-Injected Prior Battery Transformer (RoSIP-Batt), a unified co-estimation framework that resolves these optimization conflicts. By formulating joint prediction as a Bayesian multi-task objective, RoSIP-Batt introduces a homoscedastic uncertainty weighting mechanism to dynamically scale task-specific gradients based on learned residual noise levels. The architecture leverages decoupled dual classification tokens and a per-dimension gated fusion mechanism, secured by a gradient-detachment operator to prevent high-variance RUL updates from corrupting the stable SOH representation space. To capture electrochemical degradation patterns without relying on absolute cycle steps, Rotary Position Embedding (RoPE) is incorporated into a shared Transformer backbone to model translation-invariant relative temporal profiles. Crucially, the intermediate SOH estimate is directly injected into the RUL regression head as a physical degradation prior. Evaluations across the NASA, MIT-Stanford, and HUST datasets show that RoSIP-Batt significantly outperforms state-of-the-art baselines, reducing SOH estimation error to 1.994% MAE on NASA and restricting RUL prediction error to 62.85 cycles on Stanford. These findings establish RoSIP-Batt as a highly generalizable, computationally efficient solution suitable for real-time embedded BMS deployment.

The deployment of reliable lithium-ion battery management systems is crucial for accelerating electrification, yet the joint prognosis of State of Health (SOH) and Remaining Useful Life (RUL) remains severely hindered by task heteroscedasticity. Conventional multi-task learning frameworks fail to balance the bounded, low-variance noise of SOH estimation with the unbounded, nonlinearly expanding uncertainty of long-term RUL predictions. Here, we present the Rotary SOH-Injected Prior Battery Transformer (RoSIP-Batt), a unified co-estimation framework that resolves these optimization conflicts. By formulating joint prediction as a Bayesian multi-task objective, RoSIP-Batt introduces a homoscedastic uncertainty weighting mechanism to dynamically scale task-specific gradients based on learned residual noise levels. The architecture leverages decoupled dual classification tokens and a per-dimension gated fusion mechanism, secured by a gradient-detachment operator to prevent high-variance RUL updates from corrupting the stable SOH representation space. To capture electrochemical degradation patterns without relying on absolute cycle steps, Rotary Position Embedding (RoPE) is incorporated into a shared Transformer backbone to model translation-invariant relative temporal profiles. Crucially, the intermediate SOH estimate is directly injected into the RUL regression head as a physical degradation prior. Evaluations across the NASA, MIT-Stanford, and HUST datasets show that RoSIP-Batt significantly outperforms state-of-the-art baselines, reducing SOH estimation error to 1.994% MAE on NASA and restricting RUL prediction error to 62.85 cycles on Stanford. These findings establish RoSIP-Batt as a highly generalizable, computationally efficient solution suitable for real-time embedded BMS deployment.

Deepfake generation has raised growing concerns regarding digital media authenticity, misinformation, identity fraud, and public trust. Recent studies show that combining spatial and frequency features leads to stronger detection results than using independently. This paper presents MSCA-FFT, a Fast Fourier Transform (FFT)-based multi-scale cross-attention framework for image-level deepfake detection. The model combines a partially fine-tuned Xception spatial branch with an FFT-based frequency branch. The frequency branch processes the log-scaled FFT magnitude spectrum through shallow convolutional layers, avoiding inverse frequency-to-image reconstruction used in DCT-based pipelines. The spatial and frequency representations are refined by transformer encoders, fused through cross-attention, and passed to an MLP classifier for real/fake prediction. Experimental results show that MSCA-FFT achieves consistently higher performance than the DCT-based state-of-the-art spatial-frequency fusion method and the compared baseline models. The ablation study further indicates that the FFT-based frequency branch provides complementary spectral cues when fused with spatial features. In addition, FFT-based frequency analysis and Grad-CAM/LIME explanations show consistent evidence around manipulation-sensitive facial regions, including the eyes, mouth, nose, and facial boundaries.

Abliteration - deleting a model's refusal direction from its weights - is the standard recipe behind popular "uncensored" open-weight models. We show the surgery is not clean. As a disposition probe we use 21,600 decisions under uncertainty - weekly up/down calls on 60 Warsaw Stock Exchange equities over 18 weeks, replayed through a frozen pipeline so the decision-layer model is the only variable. The task elicits no refusals at all, so any between-arm delta is pure side effect. Holding provenance constant (official BF16 checkpoints, a single abliteration author, an identical serving stack, one byte-identical frozen prompt), we compare base and abliterated arms of two Mixture-of-Experts families, Gemma-4-26B-A4B-it and Qwen3-30B-A3B-Instruct-2507. Three effects replicate across both families (weeks-clustered bootstrap CIs excluding zero): abliterated models are systematically more optimistic (+12.2 pp Gemma, +7.4 pp Qwen; the confirmed preregistered endpoint), justify themselves at greater length, and use fewer explicit uncertainty words in forced self-critiques (both exploratory). A fourth effect reverses sign: the same operation makes Gemma-abliterated less confident and Qwen-abliterated more (family CIs non-overlapping) - one weight surgery, opposite shifts in expressed confidence. Capability covariates rule out instruction-following degradation as the driver, and no arm shows economic skill: the apparent edge of abliterated arms is regime beta, not alpha. Our provenance audit also caught two independent contamination channels - a mismatched-quantizer pilot pair and a stale community chat template that silently mangled the rendered prompt - suggesting toolchain artifacts are the rule in studies of community-modified checkpoints. Whoever deploys an "uncensored" model as an agent is deploying a measurably different decision-maker, not the base model minus refusals.

Sparse autoencoders (SAEs) compress model activations into sparse codes, but equal reconstruction error and sparsity can preserve different linearly decodable signals. We formalize this ambiguity as a matrix-valued distortion between optimal ridge-prediction operators and train decoder-preserving SAEs by combining this distortion with reconstruction loss. In a rank relaxation, an isotropic task prior saturates per-mode omission costs without changing PCA's ordering, whereas a structured prior can change which modes are retained. A controlled sparse experiment shows that a declared prior protects held-out combinations from its task subspace. On GPT-2 small block 8, DPSAE reduces held-out decoder distortion by 10.6–11.4% across three paired runs while matching reconstruction NMSE. The same checkpoints pass an average natural-text output-KL noninferiority test, but one matched Pythia pair shows no improvement in probes restricted to a few sparse features. These results show that reconstruction quality does not determine which refitted linear readouts survive sparse compression, and that readout preservation is distinct from learning cleaner benchmark concepts or preserving every frozen-model behavior.

Linear attention promises constant-time recurrent inference but degrades sharply on associative recall. We formulate attention recall as a spherical-packing problem and introduce Kernelized Linear Attention Activations (KATA), a framework whose feature maps are derived from first principles by certifying nonnegative attention weights through a self-dual homogeneous cone. Building on this observation, we show that rank-one positive semi-definite (PSD) features offer a favorable capacity–interference tradeoff. KATA recovers a parameter-free convex output gate and characterizes associative capacity through the Welch interference floor. For tolerances above this floor, KATA enlarges the state without adding parameters and admits spherical codes with exponentially many keys in the projection dimension. We implement KATA as fused Triton kernels at two operating points: a flash-attention-style forward up to ${\sim}1.6\times$ FlashAttention-2 throughput, and an exact $O(T)$ chunked-state form that reaches ${\sim}11\times$ FlashAttention-2 forward throughput at $131$k tokens. An associative scan of the first-order feature lowers the inter-chunk recurrence depth to $O(\log(T/C))$ for chunk size $C$ and averages ${\sim}2.4\times$ the throughput of a matched sequential linear-attention baseline. On long-range MQAR and repeated-key overwrite, several KATA variants outperform Gated DeltaNet, with parameter counts and state sizes reported alongside accuracy. Induction preserves near-perfect recall, while kernel benchmarks show that the maps can be implemented efficiently. KATA retains $0.985$ MQAR at a $16\times$ out-of-distribution length, approaching the softmax with roughly one quarter of the KV-cache entries. Experiments on 340M-parameter LLMs reveal a feature-dependent fluency trade-off and clarify how positional embeddings, delta rules, and decay gates interact with feature geometry.

Language models are moving into chemistry and materials discovery workflows, where a wrong molecular formula, space group, or formation energy can silently propagate into downstream decisions. These confabulations hide inside fluent reasoning traces and concentrate on rare, long-tail entities, where model confidence is least trustworthy. Retrieving reference data for every prompt would catch them, but at a heavy coverage and abstention cost. We show that deterministic, database-grounded verification catches and repairs these errors selectively, and that the binding constraint is detection rather than repair. Our tiered verifier extracts each checkable claim, tests it against authoritative databases and physical law, and retrieves a reference value only when a check fails. Across four models and over five hundred prompts with pinned conditions, gated correction cuts the error rate of committed formulas from 22% to 4% with 3.2 times fewer retrievals than blanket augmentation, and it outperforms a conversational retrieval oracle when every answer, corrected or not, is scored. When a flag fires, repair almost always succeeds; the benefit reaches the final answer only where the verifier's scope covers it and where long-tail error exists. Checkable claims, checked cheaply, are a practical lever for trustworthy machine reasoning in chemistry.

A hallmark of neurodegenerative diseases such as Alzheimer's and Parkinson's is the aberrant aggregation of proteins into amyloid fibrils, and small molecules that selectively bind to these fibrils hold promise as diagnostics, imaging probes, and therapeutics. Predicting how such ligands bind to fibril targets, however, presents two fundamental challenges. First, resolved co-crystal structures of amyloid-ligand complexes are exceptionally scarce; even with recent advances in cryo-EM only a handful have been structurally characterized, making supervised training of docking models impractical for this target class. Second, amyloid fibrils present a binding mode fundamentally different from globular proteins: ligands intercalate into longitudinal cross-$\beta$ grooves and stack cooperatively along the fibril axis, a geometry that existing docking models are not designed to capture. To address these challenges, we present CORAL (COopeRative Amyloid Ligand docking), a reinforcement learning framework that trains a generative docking model to produce ligand pose distributions tailored to the cross-$\beta$ groove geometry. Our reward explicitly incorporates cooperative ligand-ligand stacking energy alongside protein-ligand docking affinity, directly capturing the distinctive binding geometry of amyloid fibrils. We further introduce a curated evaluation set of amyloid-ligand complexes constructed from model-generated poses validated by domain experts. Experiments on both experimentally resolved structures and this evaluation set demonstrate improved pose quality and binding affinity correlation over existing docking baselines. Our project page is available at https://sunyasheng.github.io/projects/CORAL.

Inverse rendering is traditionally solved via differentiable renderers and gradient descent, which requires substantial problem-specific engineering and is prone to getting stuck in local minima due to ambiguities. Derivative-free approaches alleviate engineering requirements, but often heavily depend on a good problem initialization. In this work, we propose Feature-Informed Diffusion Evolution (FIDE), a fully black-box framework that requires no gradients or specific initialization: the renderer is treated as an opaque function whose only requirement is to produce images. Our key insight is feature guiding: rather than reducing each candidate rendering to a scalar loss value, we use a Vision Transformer (ViT) to extract dense visual features from it. We subsequently use these features to train a diffusion-based candidate proposal model, allowing the network to use visual cues to predict parameters that would match the target image. The candidate solutions proposed by this diffusion model are then refined in a closed loop with a CMA evolution strategy, continuously narrowing the proposal region as optimization progresses. We validate across diverse inverse problems from path tracing, vector splines, Voronoi shaders, and robotics, and demonstrate that feature-guiding substantially improves convergence over scalar-loss baselines and reliably escapes local minima where gradient-based methods stall.

We study the problem of sequentially evaluating a new large language model (LLM) on a fixed question set using historical performance data from prior LLMs. Our goal is to construct a confidence sequence (CS) for the model's capability on this question set and to design active querying rules that shrink the CS width as quickly as possible. For CS construction, we invert a family of test supermartingales and focus on two representative approaches: a reverse information projection (RIPr)-based approach and a testing-by-betting-based approach. We first study these approaches under an oracle setting, and demonstrate the oracle optimality of the RIPr-based construction. We then propose a growth-oriented querying rule that aims to maximize the worst-case one-step expected log-increment over the endpoints of the current CS. In practice, we build these test supermartingales and the querying rule on predictions of question-level correctness learned from historical data. We then analyze the shrinkage behavior of the resulting CSs and identify two key factors that slow the shrinkage rate of CSs: accumulated prediction mismatch and the spikiness of the querying distribution. Finally, motivated by this analysis, we propose several mixture querying rules that combine growth-oriented querying, prediction refinement, and uniform exploration, trying to mitigate the effects that slow the shrinkage rate. We provide experiments comparing different querying rules for the RIPr-based and testing-by-betting-based CSs across several synthetic testing datasets. Interestingly, we observe that the simplest querying rule, uniform sampling, can sometimes outperform more adaptive querying rules for both methods.

Analytical placers rely on differentiable objective functions to guide placement, typically combining intermediate surrogate metrics such as half-perimeter wirelength (HPWL) and cell-density penalties. However, these placement-stage surrogates remain misaligned with downstream routed and timing quality. Prior work reduces this gap with human-designed terms or learned black-box surrogates, but the former requires expert retuning and the latter is difficult to explain, debug, or deploy in analytical placement flows. CoEvoP&R addresses these limitations with a large language model (LLM)-based framework that automatically evolves analytical placement objectives. At each generation, the prompt combines the restricted objective interface, baseline context, and archived prior candidates with routing-related feedback from placement, timing proxy, and routing tools. The LLM proposes readable differentiable objectives, which are embedded and validated in DREAMPlace, evaluated through a timing proxy and an actual router, and stored with their feedback to guide later generations. Across eight ChiP-Bench Nangate45 designs and three seeds, CoEvoP&R reduces post-route routed wirelength and congestion by 16.9% and 36.7%, with gains of 0.70 ns in worst negative slack and a 912 ns reduction in total negative slack magnitude over native DREAMPlace. Across eight ICCAD 2015 Superblue designs, it reduces post-route routed wirelength and congestion by 5.4% and 23.2%. Code is available at https://github.com/FCHXWH823/CoEvoP-R.git.

Kernel regression with tensor trains and Hadamard overparameterization (KReTTaH) is introduced as a training-data-free, interpretable, and nonparametric framework for multi-way data imputation. The imputation problem is reformulated as regression in reproducing kernel Hilbert spaces (RKHS), where the tensor regression coefficients are explicitly constrained to lie on fixed-rank tensor-train (TT) manifolds and structured via Hadamard overparameterization to promote sparsity and high representational efficiency. Rather than relying on costly cross-validation, KReTTaH jointly optimizes the TT coefficient tensors and the kernel covariance matrices within a Riemannian product-manifold framework – the former on fixed-rank TT manifolds, the latter on the manifold of positive-definite matrices – thereby enabling automated kernel-hyperparameter selection. Numerical tests on two challenging applications – imputation of high-dimensional functional magnetic resonance imaging (fMRI) data and recovery of missing edge flows in dynamic graphs – demonstrate that KReTTaH consistently outperforms state-of-the-art tensor-, Bayesian-, and neural-network-based baselines in terms of modeling accuracy.

This paper provides an experimentally verified formal law for calculating the uplift that diversity of thought provides in Large Language Model (LLM) ensembles. From first principles, we derive an exact decomposition of LLM ensemble lift into rescue and damage masses, which yields a compact heuristic for calculating uplift. From this we extract the metrics which predict ensemble performance: an accuracy-adjusted correctness correlation, $\phi_{\mathrm{adj}}$, together with the accuracy gap and collective accuracy of the pair. We test the law on 767,520 inferences from ten open-weight models over two graduate-level science benchmarks, together with a novel agentic cybersecurity benchmark in which each model conducts digital-forensics investigations by multi-turn tool use in a network-isolated sandbox (23,520 graded trials including abstentions); all votes are released openly. Calibrated once on SuperGPQA at a 40:60 vote split, the heuristic predicts lift on the calibration set with Spearman's $\rho=0.84$ and, with its coefficients frozen, transfers to two datasets never used in calibration ($\rho=0.51$ on GPQA Diamond and $0.84$ on the forensic tasks), whilst the measured swap mass tracks realised lift with $R^2\ge 0.96$ throughout. Raw $\phi$ has almost no predictive power ($R^2\le 0.09$ throughout); the accuracy-adjusted $\phi_{\mathrm{adj}}$ is markedly superior ($R^2=0.67$ on SuperGPQA), and the heuristic combining these metrics is the most stable pre-pooling predictor across the three datasets.

Existing research shows that AI-generated text detection classifiers achieve strong in-distribution (ID) performance but do not maintain the same performance on out-of-distribution (OOD) texts, suggesting overfitting to dataset-specific features. However, combining different training datasets doesn't always improve performance and, in some cases, can even encourage shortcut learning. To address this issue, we fine-tune BERT-tiny models with Bayesian classification heads to select texts across three different datasets to use as a consolidated training set. We trained three different classifiers: fine-tuned DeBERTa-V3-large and ModernBERT-large classifiers via empirical X-risk minimization, and an MCGrad model that calibrates the predictions from the ModernBERT-large classifier. The DeBERTa-V3-large-large classifier achieves a mean score of 0.882 on the PAN 2026 test set across five metrics: AUROC, $F_1$, C@1, Brier score, and $F_{0.5u}$. ModernBERT-large achieves a score of 0.96 while MCGrad achieves the best score of the three with a mean score of 0.974, ranking second on the leaderboard. Our results highlight that careful dataset curation can lead to strong OOD performance. We release our ModernBERT-large and DeBERTa-V3-large models at https://huggingface.co/collections/ShantanuT01/panclef-2026 .

The paper presents a new parameter-efficient adaptation method called ChebyMA (Chebyshev Manifold Adaptation). ChebyMA adopts weight matrices through a multi-surface superposition of Chebyshev polynomial bases evaluated on learnable coordinates and combined via trainable coefficient matrices, replacing standard linear projections with highly expressive continuous function approximation. Theoretically, we establish an Approximation Expressivity Theorem, proving from the perspective of function approximation theory that single-manifold ChebyMA guarantees convergence in Frobenius norm error of reconstruction. Besides, drawing on Kolmogorov $n$-width intuition, we demonstrate the expressive advantages of multi-manifold superposition ($S > 1$) in decoupling high-dimensional complex features. Experimental results on Computer Vision CIFAR datasets(CIFAR-10, CIFAR-100)\cite{CIFAR} and Natural Language Processing (AG News, SST-2) datasets demonstrate that ChebyMA consistently achieves a superior parameter-accuracy Pareto front compared to standard full-parameter fine-tuning, LoRA\cite{LoRA}, TLoRA\cite{TLoRA}, and StelLA\cite{StelLA}. ChebyMA significantly outperforms other tested methods in tested datasets, validating its solid theoretical foundation for generality with purely vectorized computations.

Graph Neural Network (GNN) inference on billion-scale graphs is challenging due to the large memory footprint of features and embeddings and high disk I/O costs in out-of-core settings. Existing distributed GNN systems incur high communication times and infrastructure costs, while disk-based GNN systems are primarily tailored to training and experience massive wasted reads during inference on the entire graph. We present Taurus, a single-machine system for GNN inference on graphs that do not fit in RAM, supporting both exact full-graph inference and fanout-sampled inference. To avoid random and repeated feature gathers, Taurus reformulates layer-wise inference as source-centric broadcasts over sequential SSD scans, backed by a pipelined GPU-CPU-SSD hierarchy, topology-aware reordering, pending-message eviction, and a GPU-resident store for high-degree vertices. It further uses non-buffered sequential reads and GPU-backed writes to reduce page-cache pollution, host-memory pressure, and write overheads. On out-of-core graphs with up to $269M$ vertices, $4B$ edges, and $514$ GiB of features, Taurus outperforms the strongest layer-wise baseline, DGI, by $7$-$25\times$, and vertex-wise baselines by $40$-$140\times$.