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Human decision-making interprets the world through high-level concepts, such as recognizing a bird by its belly color. To bridge the gap between opaque deep learning representations and human understanding, Post-Hoc Concept Bottleneck Models (post-hoc CBMs) project latent features onto interpretable concept spaces using auxiliary datasets or vision-language models. However, relying on target task accuracy as the primary measure of post-hoc CBM success obscures whether the learned concepts are semantically meaningful or merely predictive artifacts. For example, random concept projections can achieve competitive accuracy despite being semantically meaningless. In this work, we analyze the learned projections directly and identify two failure cases: First, for concept projections learned from auxiliary data, covariate shifts can lead to unfaithful concept representations for the target task. In particular, we provide an upper bound on the error introduced by this shift. Second, systematic label noise in surrogate concept labels generated by vision-language models leads to unfaithful projections. After formalizing these failure modes, we introduce novel metrics that decouple concept faithfulness from predictive accuracy. Our empirical results across real-world and synthetic benchmarks confirm that these metrics identify unfaithful behaviors that standard accuracy-based evaluation fails to detect.

End-to-end OCR increasingly relies on autoregressive sequence models, where the quadratic cost of Transformer attention limits efficient transcription of long, paragraph-level text. State-Space Models (SSMs) such as Mamba offer linear-time decoding and have recently been shown to match Transformer accuracy on printed historical lines, but their behavior as sequences grow from short lines to full paragraphs, and their generalization to handwriting, remain poorly understood. We study how a Mamba-based OCR recognizer scales from lines to paragraphs. We first conduct a systematic exploration of its four core hyperparameters (decoder depth, state dimension, expansion factor, and connector depth) on synthetic paragraphs from 100 to 1,000 characters, identifying the recurrent state dimension and the expansion factor as the dominant levers for long-sequence accuracy. We then compare the recognizer against a Transformer baseline trained under an identical protocol. On clean synthetic paragraphs, both models stay below 1% CER at every length while the SSM runs 1.4 to 4.5 times faster, the speedup growing with sequence length. On real handwriting, however, the SSM lags clearly behind: it reaches 8.2% CER on IAM lines and 10.0% on IAM paragraphs, against 4.2% and 3.5% for the Transformer baseline. Through controlled experiments we show that a substantial part of this gap stems from data scarcity rather than from an intrinsic architectural limit: the autoregressive SSM decoder is markedly data-hungry on long sequences. Our study clarifies when SSMs are a practical choice for large-scale document transcription and when they are not.

Probabilistic time series forecasting has attracted increasing attention in financial applications due to the need to quantify risk and uncertainty in future observations. We propose ProbRes, a post-hoc probabilistic calibration method that explicitly learns and incorporates volatility dynamics into probabilistic forecasting, enabling effective handling of heteroskedastic data. During training, ProbRes employs two architecture-agnostic modules to separately model the conditional mean and conditional volatility. At the inference stage, it generates predictive distributions by resampling normalized residuals. ProbRes is applicable to both univariate and multivariate time series and remains robust under a wide range of error distributions, including non-Gaussian innovations with conditional heteroskedasticity. Theoretical results demonstrate ProbRes's validity and experiments on both synthetic and real-world datasets show that ProbRes accurately captures predictive distributions and produces well-calibrated prediction intervals.

Inference-time guided sampling steers state-of-the-art diffusion and flow models without fine-tuning by interpreting the generation process as a controllable trajectory. This provides a simple and flexible way to inject external constraints (e.g., cost functions or pre-trained verifiers) for controlled generation. However, existing methods often fail when composing multiple constraints simultaneously, which leads to deviations from the true data manifold. In this work, we identify root causes of this off-manifold drift and find that the approximation error scales severely with gradient misalignment. Building on these findings, we propose Conflict-Aware Additive Guidance ($g^\text{car}$), a lightweight and learnable method, which actively rectifies off-manifold drift by dynamically detecting and resolving gradient conflicts. We validate $g^\text{car}$ across diverse domains, ranging from synthetic datasets and image editing to generative decision-making for planning and control. Our results demonstrate that $g^\text{car}$ effectively rectifies off-manifold drift, surpassing baselines in generation fidelity while using light compute. Code is available at https://github.com/yuxuehui/CAR-guidance.

Selective inference (SI) provides statistically valid $p$-values for hypotheses selected by applying an algorithm to the data, correcting for the bias that arises when the same data are used both to select and to test a hypothesis. Developing an SI procedure for a new algorithm, however, has required an expert to derive, and then implement, the selection event, i.e., the conditions under which the hypothesis is selected. Repeating this specialized effort for every new algorithm is why exact SI has so far been available for only a narrow class. We propose AutoSI, a framework that removes this barrier in two ways. First, AutoSI constructs the selection event automatically from the algorithm's individual operations, so the user only writes the algorithm as ordinary NumPy-like code and derives nothing by hand. Second, AutoSI broadens the class of selection events SI can handle: existing exact methods are limited to selection events characterized by linear or quadratic inequalities in the data, whereas AutoSI covers any algorithm expressible through rational functions of the data (ratios of polynomials). We prove that the $p$-values computed by AutoSI are exactly valid in finite samples. We demonstrate AutoSI on three feature-selection methods, each written in a few dozen lines of code. One of these methods, the lasso with its tuning parameter selected by cross-validated $R^2$, cannot be handled within existing exact SI frameworks and is made possible by AutoSI. Experiments on synthetic and real datasets show that the resulting $p$-values control the type I error rate (i.e., the false positive rate) at the nominal level while retaining high power.

Training agents that generalize to unseen, stateful environments requires a massive dataset of state-changing trajectories covering a vast and diverse set of APIs. However, scaling this broad supervision is severely bottlenecked by the immense effort required to implement and populate fully-executable environments across a broad spectrum of domains. To bypass this barrier, we introduce a data generation pipeline that decouples data synthesis from environment construction by leveraging LLMs as digital world models. Starting from only a list of broad domain names, our automated pipeline synthesizes diverse APIs and tasks. To produce trajectories, a teacher agent iteratively solves these tasks while an LLM simulator dynamically tracks state and provides coherent API responses on-the-fly. Finally, an automated judge filters the trajectories for quality. Fine-tuning on our broad synthetic dataset yields significant performance gains on AppWorld and OfficeBench, two challenging stateful benchmarks featuring environments completely unseen during training. These results establish our LLM world model-based synthesis approach as a highly scalable path for training generalizable, stateful API-calling agents.

AI-assisted image editing threatens trust in financial, legal, and identity records. The GenText-Forensics Challenge at ACM MM 2026 addresses this by requiring structured forensic reports, in which integrating detection, pixel-level localization, and natural language explanation for multilingual text-centric forgery images. We present SEED, a modular system with three components. First, a similarity-guided pipeline augments training with diverse synthetic forgeries. Second, a single ViT, built on DINOv3 with LoRA adaptation, jointly performs detection and pixel-level localization while preserving pre-trained priors with minimal trainable parameters. Third, an evolving harness takes the detector's predictions and generates a complete forensic report via an MLLM, iteratively improved through a proposer-evaluator loop optimizing report quality. SEED ranked 3rd in the GenText-Forensics Challenge. Code and data are available at https://github.com/KahimWong/GenText-Forensics-3rd-Place.

Labeled datasets reflect the biases of their annotation pipelines, which sometimes introduce label bias: group-conditional label errors that cause systematic performance disparities across demographic subgroups. Label bias in image segmentation remains underexplored, as even detecting it typically requires clean, unbiased annotations, which are not readily available. We present a data-centric adaptation of Confident Learning to segmentation, allowing detection of label bias directly in the training data without a clean, unbiased ground truth. By comparing the provided training labels to the model's confident predictions, we isolate directional errors that quantify the presence and nature of bias, where standard overlap metrics like Dice fail. We further show that label bias influences subgroup separability in the encoder's feature space, an artifact we leverage for bias mitigation rather than suppressing it. We evaluate three datasets, spanning from synthetic to real-life bias, showing how our framework reliably detects and mitigates bias without access to clean labels, achieving equitable performance across experimental conditions.

Reliable camera input is essential for safety-critical ADAS perception, but most monitoring approaches detect sensor failures only after downstream performance has degraded. We propose a proactive camera reliability monitoring framework that estimates perception risk from degradation-induced uncertainty patterns before downstream failure becomes observable. The method introduces a Global Sensor Health Index (GSHI), a continuous reliability score that aggregates per-degradation severities using a risk-aware multiplicative formulation, allowing severe single-mode failures such as lens occlusion or motion blur to dominate the health estimate. A lightweight multi-task network predicts degradation type, severity, GSHI, and spatial uncertainty maps from a single RGB image without downstream task feedback. Training uses physics- and geometry-aware synthetic supervision over twelve camera degradation modes. Experiments on KITTI-derived degradations show that GSHI decreases monotonically with severity, achieves a health-estimation MAE of 0.064, and provides positive early-warning lead time of 0.47 $\pm$ 0.25 severity units before YOLOv8 detection failure. GSHI also outperforms IQA, detector-confidence, and clean-feature OOD baselines, and transfers zero-shot to real adverse-weather driving data. These results support degradation-aware uncertainty analysis as a practical direction for proactive camera reliability monitoring in intelligent vehicles.

Event-Based Models (EBMs) infer biomarker progression from cross-sectional data but typically only as ordinal sequences and rely on rigid model assumptions. We propose \textsc{Tempo}, a Transformer architecture that learns both ordinal and continuous event sequences through simulation-based supervised learning. \textsc{Tempo} uses two Transformer modules: one treats biomarkers as tokens to infer event sequencing; the other treats patients as tokens, representing each by their per-biomarker abnormality profile, to infer patients' disease stages. On synthetic benchmarks, \textsc{Tempo} reduces normalized Kendall's Tau distance by 52.89% and staging MAE by 25.33% compared to state-of-the-art SA-EBM, with larger reductions in high-dimensional settings (58.88% and 61.10%). Applied to ADNI, \textsc{Tempo} recovers a biologically plausible Alzheimer's progression: early medial temporal atrophy, followed by amyloid accumulation and cognitive decline, and late-stage tau pathology with terminal acceleration of global neurodegeneration -- broadly consistent with established disease models. \textsc{Tempo} also eliminates the need to derive custom inference algorithms and enables rapid empirical comparison of generative hypotheses.

In proton therapy, plans are typically optimized on a single planning CT, making robustness evaluation essential under anatomical changes. However, current scenarios often rely on simplified perturbations that poorly capture complex, patient-specific variability. We propose SynthRCT, a scalable conditional generative framework for 3D anatomical deformation synthesis. Based on a conditional variational autoencoder, SynthRCT learns a latent deformation space and decodes sampled latent codes into local stationary velocity fields conditioned on an input anatomy. Local fields are assembled into coherent full-volume transformations, enabling memory-scalable generation for large field-of-view CT data. We validate the approach on respiratory 4DCT data with multiple breathing-phase anatomies per subject. SynthRCT enables patient-specific sampling of plausible anatomical transformations beyond predefined robustness scenarios. Code available at: https://github.com/TomasGuija/SynthRCT.

The growing spread of misinformation in digital media highlights the need for reliable fake news detection systems, yet progress in under-resourced languages such as Bangla is limited by small and imbalanced datasets. This study investigates whether Large Language Model (LLM) based augmentation can effectively address this limitation and improve Bangla fake news classification. Existing datasets remain valuable but highly imbalanced, limiting model performance, and LLM based augmentation for Bangla has been scarcely explored. To fill this gap, we propose a systematic augmentation framework that generates synthetic Bangla news articles using the instruction tuned Gemma 3 27B IT model, supported by semantic filtering and controlled subsampling to preserve label consistency and diversity. We compare zero shot and few shot prompting, evaluate multiple augmentation rates, and examine random versus similarity-based selection strategies. Our experiments show that augmenting only the minority class with a high augmentation rate and random subsampling yields the strongest gains, raising the Fake News F1 score from 0.85 to 0.88. To support reproducibility and further research in this low-resource domain, we publicly release 4,545 synthetically generated Bangla fake news samples along with our full implementation. These findings demonstrate that well-designed LLM-driven augmentation can significantly improve fake news detection in low resource settings and provide a practical foundation for advancing multilingual misinformation research.

Tool-use capability is a fundamental component of LLM agents, enabling them to interact with external systems through structured function calls. However, existing research exhibits inconsistent interaction representations, largely overlooks the structural distribution of tool-use trajectories, and relies on incompatible evaluation benchmarks. We present UniToolCall, a unified framework for tool learning that standardizes the entire pipeline from toolset construction and dataset generation to evaluation. The framework curates a large tool pool of 22k+ tools and constructs a hybrid training corpus of 390k+ instances by combining 10 standardized public datasets with structurally controlled synthetic trajectories. It explicitly models diverse interaction patterns, including single-hop vs. multi-hop and single-turn vs. multi-turn, while capturing both serial and parallel execution structures. To support coherent multi-turn reasoning, we further introduce an Anchor Linkage mechanism that enforces cross-turn dependencies. Furthermore, we convert 7 public benchmarks into a unified Query--Action--Observation--Answer (QAOA) representation with fine-grained evaluation at the function-call, turn, and conversation levels. Experiments show that fine-tuning Qwen3-8B on our dataset substantially improves tool-use performance. Under the distractor-heavy Hybrid-20 setting, achieves 93.0% single-turn Strict Precision, outperforming commercial models including GPT, Gemini, and Claude.

Generative augmentation is often proposed as a remedy for small medical-image datasets, but synthetic images are only useful when they improve downstream task performance. "Augmentation" here means synthetic supplementation: GAN-generated samples added to the real training pool, not geometric or photometric transforms of existing images. Twelve class-plane StyleGAN2-ADA generators were trained on constrained BRISC 2025 partitions to test whether their output, with or without InceptionV3 feature-space filtering, improves held-out tumour classification across three classifier families: a random forest (RF) on InceptionV3 features, a compact two-headed convolutional neural network (CNN), and MobileViTV2, a mobile hybrid convolutional-transformer. Each was evaluated at 1:1 and 1:2 real-to-synthetic ratios. An independent GPT-5.5 blind test placed gated real-versus-synthetic discrimination at 57.73% (95% CI: 54.48--60.92%) on the model-legible subset -- modestly above chance. The RF classifier did not benefit from the synthetic MRIs. The CNN showed consistent mean gains that did not survive Holm correction. MobileViTV2 showed the clearest benefit: filtered 1:1 augmentation improved tumour classification accuracy by 1.02% absolute (95% CI: 0.54--1.54%; Holm-corrected p = 0.0104). A secondary efficiency analysis found that every augmented CNN condition selected its checkpoint 42--64% earlier than baseline, while compute-matched MobileViTV2 runs reached selection after 50--67% fewer real-data epochs. Overall, augmentation utility was found to be architecture- and ratio-dependent, not guaranteed by visual fidelity alone.

This work introduces G-MAD, an open-source framework that uses Arma3 to generate synchronized multi-view RGB-T data for aerial object detection. G-MAD addresses key limitations of real-world aerial dataset construction, including limited viewpoint control, imperfect RGB-T alignment and high annotation cost. The framework supports structured scenario specification, controllable multi-view camera placement, simultaneous visible/thermal capture, and automatic bounding box annotation using engine-level geometric metadata. These capabilities enable controlled studies of viewpoint variation, multi-modal fusion, and synthetic-to-real transfer in aerial object detection. Besides, using G-MAD, we construct and release AMOD, a new large-scale multi-view aerial RGB-T object detection benchmark. The source code and the dataset are available at https://unique-chan.github.io/G-MAD-Project.

Privacy-preserving clustering is critical for analyzing sensitive data in healthcare, cybersecurity, and enterprise applications, where maintaining data confidentiality must be balanced with analytical performance. This paper presents Equivariant Quantum Clustering (EQC), a parameter-efficient framework that integrates symmetry-aware quantum circuits with differential privacy to improve the privacy-utility tradeoff. EQC employs p4m equivariant parameter sharing to reduce circuit complexity while preserving informative feature representations. The framework is evaluated on three privacy-sensitive datasets: NSL-KDD, CERT Insider Threat v6.2, and a synthetic MIMIC-III clinical dataset. On the NSL-KDD benchmark, EQC achieves 79.3% clustering accuracy while reducing membership inference attack success to 38.3% under a privacy budget of ε = 1.0 and δ = 10^-5, outperforming representative classical and quantum baselines. Ablation studies indicate that the performance gains primarily arise from parameter-efficient circuit design combined with differential privacy. The results demonstrate that EQC provides a practical quantum-ready framework for secure and privacy-preserving clustering across heterogeneous sensitive datasets.

Event-based 3D tracking enables low-latency and high-speed perception, while existing CNN- and Transformer-based trackers struggle to capture long-range spatiotemporal dependencies in sparse, noisy event streams, especially under real-time and efficiency constraints. To address these challenges, we present E-TraMamba, the first Mamba-based framework for 3D feature tracking on event data. This new framework adopts a linear state-space model for efficient long-range modeling and integrates a lightweight affine-transform predictor to maintain stable tracking under motion blur and occlusion. We also design an effective scheme to fuse multi-scale cues -- local spatiotemporal patches, correlation maps, and positional embeddings -- into a unified representation that enables stable and smooth 3D tracking. We construct a large-scale synthetic dataset, named EvD-PointOdyssey, which is generated with monocular rendering and provides synchronized event streams, depth maps, and accurate 3D trajectories for training and evaluating event-based 3D tracking models. Extensive experiments on event-based benchmarks demonstrate that E-TraMamba achieves state-of-the-art performance, delivering over $2\times$ longer feature lifetimes under strict accuracy thresholds (e.g., 0.1 m), with higher tracked-feature ratios and lower RMSE than all baselines. These results make E-TraMamba a strong candidate for low-latency visual odometry, real-time SLAM, and interactive robotics.

Multi-class event streams arise in numerous real-world applications, where uncovering structured, interpretable inter-event relationships, together with accurate prediction, remains a central challenge. Existing neural point process models are highly expressive but encode event interactions in a black-box manner, preventing explicit discovery of structured dependencies. In this paper, we propose a structured neural marked point process (SNMPP) that achieves high modeling flexibility while enabling explicit event-wise and class-wise relationship discovery from data. Our model constructs a product-form neural influence kernel composed of a signed interaction network over event types and a delay-aware monotonic temporal network. This design enables explicit characterization of inter-class influence topology -- including excitation, inhibition, and neutrality -- while flexibly capturing diverse temporal decay patterns and potential influence delays. For efficient learning, we develop a stratified Monte Carlo estimator for stochastic training. Extensive experiments on synthetic and real-world benchmark datasets validate the ability of our approach to uncover structured relationships and deliver strong predictive performance.

Recent advances in pretraining 3D point cloud encoders (e.g., Point-BERT, Point-MAE) have produced powerful models, whose abilities are typically evaluated on geometric or semantic tasks. At the same time, topological descriptors have been shown to provide informative summaries of a shape's multiscale structure. In this paper we pose the question whether topological information can be derived from features produced by 3D encoders. To address this question, we first introduce DONUT, a synthetic benchmark with controlled topological complexity, and propose FILTR (Filtration Transformer), a learnable framework to predict persistence diagrams directly from frozen encoders. FILTR adapts a transformer decoder to treat diagram generation as a set prediction task. Our analysis on DONUT reveals that existing encoders retain only limited global topological signals, yet FILTR successfully leverages information produced by these encoders to approximate persistence diagrams. Our approach enables, for the first time, data-driven extraction of persistence diagrams from raw point clouds through an efficient learnable feed-forward mechanism.

Transformers excel at in-context retrieval but suffer from quadratic complexity with sequence length, while State Space Models (SSMs) offer efficient linear-time processing but have limited retrieval capabilities. We investigate whether hybrid architectures combining Transformers and SSMs can achieve the best of both worlds on two synthetic in-context retrieval tasks. The first task, n-gram retrieval, requires the model to reproduce an n-gram that succeeds the query within the input sequence. The second task, position retrieval, presents the model with a query token and requires it to perform a two-hop lookup: first locating the corresponding element in the sequence, and then outputting its positional index. Under controlled conditions, we assess data efficiency, length generalization, robustness to out of domain training examples, and learned representations across Transformers, SSMs, and hybrid architectures. We find that hybrid models outperform SSMs and match or exceed Transformers in terms of data efficiency and extrapolation for tasks that require precise information retrieval from the input context. However, Transformers maintain superiority in position retrieval tasks. Through representation analysis, we discover that SSM-based models develop locality-aware embeddings where tokens representing adjacent positions become neighbors in embedding space, forming interpretable structures. This property is absent in Transformers as causal attention is sufficient for acquiring positional associations, and the introduction of positional encoding amplifies this behavior, leading to improvement in data efficiency. SSMs on the other hand update their internal representations incrementally and without positional encodings, are required to learn these associations. Our findings reveal fundamental differences in how Transformers and SSMs, and hybrid models learn positional associations.

Reliable hypothesis testing is the foundation of many empirical scientific claims. Large language model (LLM) agents are increasingly used to automate this process, as they can inspect datasets, generate code, and produce analyses end-to-end. However, we show that they frequently make subtle inferential errors that lead to incorrect conclusions despite correctly executed analyses. Existing benchmarks fail to capture this failure mode, as they rarely assess whether a reported p-value is statistically valid given the assumptions underlying the data. We address this gap by building P-Bench, a benchmark comprising 425 open-ended, realistic hypothesis-testing tasks spanning economics, biology, and medicine. Each task requires an agent to select a statistical method, compute a p-value, and draw a conclusion given only a scientific hypothesis and a dataset. We further introduce Fisher-R1, an open-weight LLM agent trained for rigorous hypothesis testing using synthetic tasks and reinforcement learning. On P-Bench, Fisher-R1-14B substantially improves over its backbone and outperforms strong proprietary and open-source baselines, including GPT-5.4 and DeepSeekV4-Pro, achieving a 21% average relative improvement in single-trial success over DeepSeek-V4-Pro, with gains up to 26% on the most challenging tasks. Our results demonstrate that current LLM agents lack reliable statistical reasoning for hypothesis testing and that reinforcement learning on tasks with verified statistical reward substantially improves reliability.

Intelligent Transportation Systems deployed on highways predominantly rely on conventional RGB cameras for traffic perception and vehicle tracking. However, highway environments present unique challenges: the absence of artificial lighting infrastructure, combined with high vehicle velocities, results in severely degraded perception performance under low-light conditions. Specifically, nighttime scenarios suffer from motion blur, insufficient exposure, and poor signal-to-noise ratios, which catastrophically impair the reliability of RGB-based sensing systems. To address these limitations, we propose a novel Joint Event-RGB Adaptive Tracking (JEAT) framework. Unlike existing multi-sensor trackers constrained by rigid, hard-coded prioritization, JEAT merges asynchronous event streams and RGB frames into a unified joint data association optimization. By employing an Adaptive Extended Kalman Filter to continuously estimate measurement noise via NIS statistics, the framework dynamically weights and fuses both modalities, optimally harnessing event streams during dark or high-speed motion while leveraging RGB frames under bright or static conditions. Furthermore, given the absence of publicly available datasets tailored for event-based highway perception with diverse environmental conditions, we present SEHN, a large-scale synthetic dataset generated using the CARLA simulator. Our dataset encompasses diverse environmental conditions (daytime, nighttime, nighttime with out artificial lighting) and varying traffic densities, providing synchronized RGB imagery and event streams to facilitate multi-modal fusion research. Our code and datasets will be available at https://github.com/haidongwang96/SEHN.

In this paper, we consider the problem of conditional anomaly detection that aims to identify data instances with an unusual response or a class label. We develop a new non-parametric approach for conditional anomaly detection based on the soft harmonic solution, with which we estimate the confidence of the label to detect anomalous mislabeling. We further regularize the solution to avoid the detection of isolated examples and examples on the boundary of the distribution support. We demonstrate the efficacy of the proposed method on several synthetic and UCI ML datasets in detecting unusual labels when compared to several baseline approaches. We also evaluate the performance of our method on a real-world electronic health record dataset where we seek to identify unusual patient-management decisions.

Rational design of covalent inhibitors requires simultaneously optimizing multiple properties, such as binding affinity, target selectivity, or electrophilic reactivity. This presents a multi-objective problem not easily addressed by screening alone. Here we present a machine learning pipeline for generating covalent inhibitor candidates using multi-objective reinforcement learning (RL), applied to two targets: epidermal growth factor receptor (EGFR) and acetylcholinesterase (ACHE). A SMILES-based pretrained LSTM serves as the generative model, optimized via policy gradient RL with Pareto crowding distance to balance competing scoring functions including synthetic accessibility, predicted covalent activity, residue affinity, and an approximated docking score. The pipeline rediscovers known covalent inhibitors at rates of up to 0.50% (EGFR) and 0.74% (ACHE) in 10,000-structure runs, with candidate structures achieving warhead-to-residue distances as short as 5.5 angstrom (EGFR) and 3.2 angstrom (ACHE) after further docking-based screening. More notably, the pipeline spontaneously generates structures bearing warhead motifs absent from the training data - including allenes, 3-oxo-$β$-sultams, and $α$-methylene-$β$-lactones - all of which have independent literature support as covalent warheads. These results suggest that RL-guided generation can explore covalent chemical space beyond its training distribution, and may be useful as a tool for medicinal chemists working on covalent drug discovery.

The application of machine learning-based predictive algorithms to Anti-Money Laundering (AML) has grown rapidly, driven by the vast volume of financial transaction data available to banks. These algorithms are typically trained not only on transactional data but also on sensitive client information, which may raise fairness concerns. Despite this, AML detection systems remain largely underexplored from a fairness perspective, even though deeper analytical methods based on counterfactuals are now available. Such techniques enable the decomposition of the direct and indirect effects of potentially sensitive features on model predictions, thereby supporting the evaluation of whether their influence is acceptable from a fairness perspective. Closing this gap, we consider the synthetic IBM AMLSim transaction dataset and construct additional features of the country of an account and its average behaviour. This improves the predictive performance of diverse machine learning models, ranging from baseline decision trees to state-of-the-art graph neural networks. We assess the potential unfairness associated with these features through a counterfactual, path-specific effect analysis. This reveals that fairness violations tend to be more pronounced for models whose predictive performance benefits the most from the extended features. Such a finding highlights a concrete instance of the trade-off between predictive accuracy and fairness in AML applications, thus underscoring the urgency of a systematic fairness analysis in such critical domains.

Sample-based generative models are increasingly used for probabilistic forecasting in high-stakes decision settings, yet their training objectives are blind to the decision maker's cost structure. These models are commonly trained with strictly proper scoring rules, such as the energy score, which allocate their training signal in proportion to data density, with no awareness of where forecast errors are most costly for downstream decisions. We therefore propose decision-aware training for sample-based generative models, augmenting the energy score objective with a differentiable decision loss that directly penalises the cost incurred by acting on the model's forecast. This combined loss is theoretically grounded, as the decision loss is itself a proper scoring rule. We validate our method on one synthetic and two real-world tasks, showing targeted improvements in cost-sensitive regions while retaining full probabilistic forecasts.

The high cost of fine-tuning LLMs poses a significant economic barrier; pre-hoc performance prediction offers a critical solution to substantially reduce this expense. However, the theoretical limits of pre-hoc performance prediction remain unexplored. We formulate it as a stochastic estimation problem under information constraints, decomposing prediction risk into two components: an intrinsic limit (static data-model compatibility) and a reducible optimization variance. We prove that optimization variance admits a necessary lower bound on its decay rate, implying fundamental constraints on how quickly uncertainty dissipates, regardless of the predictor used. Based on these dynamics, we derive a budget-optimal probing principle and introduce a predictability phase diagram that organizes tasks into three distinct regimes: Static-Sufficient, Dynamic-Critical, and Noise-Dominant. Extensive experiments on synthetic and real-world benchmarks validate these theoretical regimes and demonstrate the efficiency of our probing strategy.

Reinforcement Learning with Verifiable Rewards improves reasoning in large language models, yet on-policy learning often suffers from cold-start challenges in sparse-reward settings. Recent mixed-policy approaches address this by combining off-policy teacher data with on-policy training. However, simply combining these introduce a persistent off-policy gradient mass that risks training collapse and instability. To address this challenge, we propose Hindsight-Anchored Policy Optimization (HAPO), a framework that allows teacher intervention to act as a temporary support. HAPO employs Beta-Binomial confidence gating, an adaptive gating mechanism that decides when to open the gate for teacher intervention. The intervention operates with Synthetic Success Injection, which replaces the group's lowest-reward rollout with a verified teacher trajectory. We also introduce adaptive threshold annealing, which gradually retracts the support and restores on-policy training within a finite horizon to mitigate persistent off-policy drift. We demonstrate that HAPO can be layered on top of existing mixed-policy methods in a generalizable manner. Across six math reasoning benchmarks and two model scales, HAPO improves the average accuracy of three major mixed-policy methods while maintaining training stability.

As language-model-based AI is increasingly deployed in autonomous settings, aligning its goals and values with those of humans becomes critical. Today, alignment, and the assistant identity itself, are typically introduced only after pretraining, once behavioral priors are already established. This can make values a thin overlay, rather than deeply rooted, and facilitate subsequent misalignment. Pursuing a different paradigm, we introduce Synthetic Persona Pretraining (SPP), which installs the desired assistant persona from token zero in pretraining. First, we annotate pretraining documents with value-aligned first-person reflections derived from a normative value constitution. Second, we pretrain via the standard cross-entropy loss on standard pretraining documents as well as their reflections, which installs the desired persona among a multitude of other personas. Finally, we post-train on user-assistant dialogue data, which binds this desired persona to the assistant identity, a process we call persona binding. By pretraining models up to 3B parameters on 500B tokens, we show that SPP improves constitution following and jailbreak robustness, and reduces the misalignment rate in out-of-distribution moral dilemmas, while preserving capabilities. Early intervention matters: compared with alignment from token zero, introducing SPP only at the end of pretraining yields weaker constitution adherence, does not shift value priorities, and leads to less aligned choices in dilemmas. This advantage depends on persona binding and, importantly, increases with pretraining budget. Overall, our results show that shaping values early is critical for alignment and establish pretraining-time persona interventions as an effective approach to do so.

Medical image segmentation models often report high benchmark accuracy under ideal imaging conditions, yet their failures under clinical degradation can be quiet: sensor noise, patient motion, low- resolution acquisition, and contrast variability may all alter model behavior without producing an obvious warning. We present a reproducible framework for evaluating uncertainty-aware segmentation under con- trolled clinical degradation. Our experiments use a synthetic multimodal brain tumor MRI cohort generated with a biophysical phantom simulator that follows the BraTS protocol. We train U-Net and Attention U-Net baselines for multi-class tumor sub-region segmentation and augment both models with Monte Carlo dropout to estimate per-voxel uncertainty. Across eight clinically motivated corruption types at five severity levels, we measure segmentation accuracy, calibration, failure detection, and selective prediction coverage. On clean data, Attention U-Net achieves a whole-tumor Dice of 0.990; under severe Gaussian noise, its performance falls to 0.089. Predictive uncertainty rises with degradation and tracks segmentation error (Pearson r = 0.53 under severity-3 Gaussian noise), allowing us to flag failures with an AUROC of 0.843. These results argue for uncertainty-aware inference as a practical safety layer in physician-in-the-loop radiology workflows. We release the code, trained models, and evaluation protocol to support direct reproduction.