Label-Free

Micro- and nano-plastic particles (MPs/NPs) are ubiquitous environmental contaminants whose increasing abundance and potential health impacts have created an urgent need for rapid, label-free detection methods. As particle size decreases to the low-micrometer range, conventional optical and spectroscopic techniques become increasingly challenging because of limited throughput and/or complex sample preparation. In this work, we present a machine learning (ML)-assisted radio-frequency (RF) dielectric spectroscopic cytometry (DiSC) platform for the label-free detection and classification of MPs. Eight types of $10$ μm nominal-diameter MP particles suspended in deionized (DI) water were characterized at four frequencies spanning $0.2\text{-}9\text{ GHz}$. The measured alterations in RF scattering parameters (S-parameters), referenced to the carrier medium, were used to train supervised ML models for material classification, including the identification of MPs in mixed samples and saline-water environments. For eight MP classes suspended in DI water, the proposed method achieved macro-average F1-score, precision, and recall values exceeding $0.71$. Furthermore, PET classification performance was largely maintained in saline carrier media containing $3.3\%$ and $6.6\%$ sea salt. These results demonstrate the feasibility of ML-assisted RF DiSC for rapid, single-particle MP classification in aqueous environments. Future work will focus on improving classification performance through enhanced RF calibration, increased spectral coverage, larger training datasets, and validation using environmentally aged and biologically contaminated microplastics.

Open-vocabulary scene understanding is fundamental for robotics, laying the groundwork for spatial reasoning and object manipulation. While closed-vocabulary 3D instance segmentation heavily leverages 3D shape information, state-of-the-art open-vocabulary methods remain predominantly restricted to 2D image features or image-distilled representations during mask labeling. In this paper, we propose SenseFuse, a label-free fusion method that balances 2D image and 3D shape encoders for robust open-vocabulary 3D instance segmentation, refining only the mask-labeling stage of existing pipelines. We reveal that 2D image and 3D shape encoders exhibit largely disjoint failure patterns and rarely share identical wrong labels, whereas two 2D image encoders frequently repeat the same errors. This distinct behavior makes the 2D and 3D pair inherently complementary. We introduce an adaptive mechanism that selects a scene-level fusion weight to maximize a label-free sensitivity measure, estimated directly from a single scene's unlabeled proposals in milliseconds. SenseFuse improves labeling accuracy in every evaluated setting across ScanNet200, Replica, and ScanNet++, recovering 67-100% (median 93%) of the gain achievable with an oracle weight, and it raises instance AP in 21 of 22 reported settings. Code is available at https://github.com/hanes1207/SenseFuse.

Vision-language and language models increasingly interpret materials data, yet benchmarks report that they hallucinate invalid properties and violate physical law. Evaluation matches final answers to scarce human labels, while discovery agents verify final proposals or density functional theory (DFT) execution. Neither measures the physical consistency of a model's reasoning chain. Materials data carries its own physics, making a large class of materials reasoning verifiable without annotation. We introduce MatPCR, a label-free benchmark whose programmatic oracles check diffraction geometry through Bragg's law, scale bars, spectral peaks, and Materials Project-grounded checks of near-hull stability, computed band-gap class, and net magnetization. We define the Physical-Consistency Rate over image and structure inputs; introduce Constraint-Grounded Self-Verification, an agentic loop whose gain survives self-refinement and equal-compute re-prompting controls; release an open verifier useful in distribution but near chance on all six held-out constraint types; and derive an exact identity for how oracle error displaces the reported rate.

When multiple LLM agents yield conflicting answers, the decision-making process dictates whether agent diversity improves performance or merely compounds shared errors. Existing collective decision-making methods, including voting, electoral rules, and LLM judges, rely on forward reasoning: they map evidence to labels in one direction. Although these methods can combine diverse forward traces, they still aggregate estimates that share this evidence-to-label factorization and can inherit correlated errors within the forward pool. We therefore construct a reverse posterior for each instance through Bayesian backward reasoning from an explicit likelihood. The forward and reverse posteriors provide differently factorized approximations of the underlying posterior. Because estimates from different factorizations may tend to share the same error less often, we use Jensen-Shannon divergence to rank agents by cross-path consistency. This cross-path consistency signal underlies three strategies: hard selection (MinJS), soft reweighting (FwdJS), and log-linear fusion (LogLin). Evaluated on DDXPlus across five LLM backbones, our proposed strategies show consistent improvements: MinJS outperforms random selection across all backbones, FwdJS generally improves over the strongest baseline, and LogLin achieves the best performance among the evaluated methods, with its largest gains on the subset where the agents disagree. Despite its weaker standalone accuracy, the reverse posterior serves as a more useful anchor than forward-only alternatives, providing complementary information for collective decision-making. When labeled data are available, a lightweight two-stage calibration can further refine the reverse anchor and improve aggregation performance.

Compound LLM systems often solve a coordination problem by adding a higher-level LLM. The resulting meta-agent reads workers' outputs, writes the final answer, allocates later calls, and decides when to stop. It is expressive, but it also concentrates three control decisions in an opaque, order-sensitive model call. We ask whether the manager needs to be generative at all. UnitBoost replaces that model with a defined meta-level operator: a task-given unit map turns worker outputs into slot-value proposals, a constrained argmax assembles the output, and the slots left unfilled or unsupported become an explicit residual for the next round. The operator is order-free, records unit provenance, and gives a simple guarantee: without coupling constraints, unit-wise maximization under the same admission score dominates selection of any complete candidate. On three held-out benchmarks, it exceeds the best single candidate chosen with gold labels by 0.060-0.195 absolute task-score points and input-matched generative managers by 0.048-0.076. Replacing only the management step improves six compound-system configurations by 0.013-0.182. Residual-directed rounds raise FanOutQA cell F1 from 0.4778 to 0.5524; matched controls show that the true residual outperforms random targets and ordinary rereading, while a label-free supply signal flags exhaustion after one unproductive round. The same analysis measures three conditions in which no such gain is available (one indivisible unit, unavailable unit identity, and an endpoint that charges for every emitted unit) and quantifies cross-unit coupling as a repair cost. The manager gives up semantic freedom and gains order invariance, unit provenance, and testable failure conditions.

Compliance screening of blockchain addresses is, in practice, a lookup against sanctions registries plus clustering heuristics; it fails on unlabelled addresses and on chains with no label coverage at all. We describe a deployed system that scores an address by its position in a multi-chain transaction graph rather than by its presence in a list. The substrate is a single graph of 835,330,427 addresses and 15,826,261,934 edges across five EVM chains; a shared inductive encoder with per-chain normalisation feeds two scoring heads. Decision thresholds are exact quantiles of the score distribution over the full population, scanned per chain segment, so the alert volume is known in advance. We report: label-free transfer: heads trained on two chains recall 0.8598 / 0.8182 / 0.9967 of held-out positives on Base, Arbitrum and Gnosis at a $10^{-3}$ population alert rate, with no target-chain labels in head training; a static lead-time replay over 68 external registry events: 40 of 68 (58.8%) flagged at the 0.1% budget, $\times$152 over an event-level random-flagging baseline, with first on-chain appearance a median of 528.8 days (Ethereum) / 647.8 days (Tron) before public designation; a serving path whose score is bit-identical to the offline artefact at end-to-end p50 151 ms, gated by a 2,882-address drift panel; and an adversarial harness of eight recurrent reinforcement-learned archetypes that passes an 8-criterion degeneracy audit and, on a detector-independent snapshot, exposes a measured blind spot of the deployed heads against synthesised behaviour.

Post-hoc out-of-distribution detectors are fitted on a finite reference set, so every score they produce is an estimate. If we had chosen a different set, some verdicts would have moved. We measure that movement by resampling the reference set and recording the bootstrap standard deviation of the score, which we call verdict instability. It admits a closed form with no fitted parameters. The instability of a verdict is the within-class dispersion of the assigned class along the query's direction, divided by the square root of that class's reference count. That count is what separates verdict instability from the geometry of the score distribution, and it is identifiable only under class imbalance. Instability grows with the local dispersion. Far-OOD queries lie along the low-variance directions of an anisotropic embedding, so every distance-based score we test assigns its highest values to the verdicts that are most reproducible. Only estimators of local dispersion carry the sign a practitioner expects. We give a rule that predicts this sign for any score from a single label-free correlation, and abstention driven by a wrong-signed score turns out worse than abstention at random on every dataset we test.

Agents that learn from experience improve at optimization modeling by storing solved trajectories and reusing them as skills. A wrong trajectory that enters the library can be retrieved again and again, and on a stream of new problems there is no ground-truth answer to decide with. Existing learners admit trajectories by matching known optima or labels, and label-free substitutes such as execution success or agreement at one instance can admit wrong models. We introduce ADMITOR, a label-free admission gate. It generates models from three model families, runs each on the stated problem and on instances with resampled parameters, keeps the largest group of models whose optimal values agree on every instance across families, and applies a threshold fitted on solver-verified problems to accept, abstain, or escalate, with a finite-sample bound on the false-discovery rate among accepted values. Inside a state-of-the-art skill learner, ADMITOR raises candidate-level admission precision to 0.927, against 0.871 for majority vote over the host's own samples and 0.726 for execution success, and its library, the smallest of the four, reaches the highest macro accuracy over five public benchmarks, 58.4 against 54.8 for majority vote. An ablation on the same records shows that the gain comes from the accepted value being external to the learner and unanimous across families; on this stream, resampling never changed an accepted value and only reduced coverage. The false-discovery bound holds on the calibration set but not on the benchmark stream: an audit of every false certificate traces most of them to benchmark texts that omit or round the numbers needed to reproduce the labeled answer, and a label-free check of the extracted numbers against the text flags most of these cases.

Deploying unsupervised domain adaptation (UDA) in clinical practice requires choosing which algorithm to use and which of its trained models to ship. However, the deployment (target) domain is unlabeled, so models cannot be evaluated directly on it, leaving it unclear which to select. We address this by evaluating the complete UDA pipeline, considering both adaptation and label-free selection together. Our study covers eleven clinically relevant cross-domain scenarios from nine medical imaging datasets, with ten UDA algorithms and 13 label-free selection methods (validators), evaluating over 80,000 trained models in total. By this, we find that a capable adapted model usually exists, but identifying it without target labels is difficult: the validator-selected models leave a large and structural target performance gap to the best available one, with no evaluated validator consistently reliable. Towards closing it, we explore two strategies, ensembling and a small target-labeling budget; both narrow this gap but do not close it entirely. Overall, deployable UDA depends on the complete pipeline; addressing the less explored selection step could bring much of current UDA closer to clinical use.

Compositional analysis of frozen vision encoders should determine both what changed and where it changed. Standard factor probes score these axes separately, however, and can reward multiple operations that reuse the same predicted slot. We call this failure operation laundering. We introduce an injectively aligned leave-one-cell-out protocol over support x operation grids and SO-OPF, a readout that factors cell energy into support salience and a competitive operation posterior. This formulation separates two questions that aggregate scores conflate: whether the carrier composes held-out bindings when the grid is known, and whether that grid can be recovered from flat cell labels. With frozen DINOv3 features, known factorial assignment reaches 0.874 injective accuracy on Shapes3D-Extended and 0.799 on globally image-disjoint COCO; learning the assignment from flat labels reaches 0.769 and 0.762, respectively. Under matched-axis-aware supervision on Shapes3D, the factored carrier improves learned-assignment accuracy from 0.653 to 0.841 over a dense carrier and eliminates its laundering gap. SigLIP2 replicates the COCO separation. A rebuilt MuJoCo substrate exposes a boundary: learned-assignment accuracy is 0.569 with DINOv3 and 0.484 with SigLIP2, with substantial slot collapse. Thus factored readout and injective evaluation recover held-out bindings on two substrates while exposing, rather than hiding, a renderer-specific failure boundary; they do not establish universal recovery from flat labels.

Label-free reliability for vision-language models rests on invariance: perturb the input and a faithful reader's answer should not change. This has a known blind spot, a systematic misreading survives the perturbation and gets certified wrong, which we show is computable, not just real: an error is invisible to an edit exactly when the two commute, so the errors a suite cannot reach form its joint centralizer, a set that shrinks as edits are added and can be written down rather than guessed at. We act on the complementary relation, equivariance: edit a figure's data and the correct answer must change by a computable amount. Two matched edits are provably complete for affine reading errors; no suite of swap edits is complete for label permutations, and cyclic relabeling closes most of that gap. We instantiate the theory as the Equivariance-Consistency Score, a label-free, training-free detector, and release REND-EQUIV, pairing matched invariance and equivariance sets over identical data. The predicted ordering holds across three models and a hand-labeled population immune to the one circularity in how it is selected; a second invariance-family method confirms the blind spot belongs to the relation, not to any implementation; and cyclic relabeling delivers its predicted gain on a matched real sample. The same characterization explains a reported inversion of this ordering in the classifier metamorphic-testing literature: detectability is a joint property of the relation and the fault class, never of the relation alone.

A model's agreement across perturbed inputs is used both as a label-free reliability signal and as a self-training target, on the premise that agreement tracks correctness. That coupling is rarely measured directly: natural-image perturbations preserve meaning only by assumption, and no exact answer key localizes errors. Scientific figures remove both obstacles, a figure is drawn from data by a program, so redrawing it yields images that are semantically equivalent by construction and share a programmatically exact answer. We build RENDEQ, a generator of such render-equivalence sets, and measure the coupling on three open-weight VLMs, checking every finding across three independent instantiations. Re-rendering beats resampling on both accuracy and reliability. Agreement beats an evidence-carrying baseline, mean token log-probability, on two of three models and ties on the third, reversing an intermediate, buggy replication traced to a rendering-pipeline failure. The dispersion behind this is concentrated in one style factor, the plotting library, more than double the next-largest factor and an order of magnitude above the noise floor. Fine-tuning on the model's own cross-render consensus inverts: accuracy falls in every one of five replication runs, the opposite sign to published results on natural images. Agreement certifies correctness only above a threshold set by how diffuse a model's errors are, and an objective that rewards agreement destroys exactly that diffuseness.

Representation theorems in decision theory establish that behavior satisfies certain axioms if and only if it can be rationalized by a well-defined objective. I argue that this ``if and only if'' structure provides a potentially useful foundation for label-free evaluation and regularization of LLMs and other AI systems. Axiom compliance can be checked from the model's own responses to synthetic choice problems, with no external labels or human feedback, and the penalties are readily computable. Because the axioms are necessary and sufficient, the resulting checks exhaust the implications of the relevant rationality standard for the elicited data: a model that passes cannot be rejected on rationality grounds by any further test of the same data. I discuss three instantiations: probabilistic coherence via a theorem of de Finetti, preference rationality via Afriat's theorem, and subjective expected utility via a theorem of Echenique and Saito (2015), each yielding a continuous penalty that is zero whenever behavior can be rationalized. Since coherence does not restrict which objective rationalizes behavior, these penalties complement rather than replace other evaluation and training signals.

Recent advances in agentic workflow optimization automate workflow design through task-specific workflow search or input-conditioned architecture selection. However, they determine the workflow before execution and cannot adapt failed workflow regions using execution-time label-free quality signals. Naively enabling such inference-time adaptation through whole-workflow re-optimization would be computationally prohibitive. To tackle this challenge, we introduce GRAFT, which preserves a globally optimized workflow while locally replacing only selected regions for each input. Without parameter training, GRAFT evaluates region-level alternatives using label-free execution-quality signals and accepts only replacements that improve local quality while preserving workflow-level consistency, thereby enabling instance-wise adaptation without whole-workflow re-optimization. GRAFT applies without modification across a range of tasks spanning mathematical reasoning, code generation, and multi-hop and knowledge-intensive question answering. Under matched optimizer and executor settings, it improves over the strongest prior workflow-optimization method, MaAS, by 3.85 points on average. Replacing only the executor with a stronger model yields further gains without re-optimizing the global workflow. This suggests that an optimized workflow is not merely a static optimization artifact, but an adaptable execution policy that can evolve with inference-time feedback and stronger executors.

Raman spectroscopy enables non-destructive, label-free molecular characterization across materials science, biomedicine and process monitoring. Predictive Raman datasets often contain few labelled spectra and thousands of ordered wavenumbers, with informative variation within bands and across distant spectral regions. Latent-variable chemometrics accommodates collinear small-sample data but can obscure fine peak morphology, whereas deep spectral networks resolve this structure only after task-specific training. TabPFN avoids task-specific parameter fitting through pretrained in-context inference, but processes very wide inputs as feature-subsampled views that do not preserve joint visibility of related bands. We present RamanPFN, a spectral representation framework that encodes these dependencies before TabPFN inference. Global Compositional Unmixing constructs non-negative coordinates over the complete spectrum so that distant bands with shared latent variation occupy a common predictive axis. Local Vibrational Subspace Encoding represents contiguous wavenumber regions with multiple orthogonal modes that retain independent changes in peak shape, intensity and position. The representations are evaluated separately and combined at the prediction level. Evaluation covered 150 tasks from 74 public Raman datasets. RamanPFN reduced root-mean-square error by 19.6% on average across 129 regression targets relative to direct TabPFN inference and further reduced the remaining classification error by 9.0% across 21 classification tasks. These results establish explicit spectral representation as an effective interface between high-dimensional Raman measurements and reusable tabular inference.

Numerous unsupervised domain adaptation (UDA) algori-thms exist, but for clinical practice, selecting the best-suited one along with proper hyperparameters often remains unclear, as the unlabeled deployment (target) domain prevents direct evaluation. We propose a label-free criterion that jointly selects the algorithm and hyperparameters for UDA. Given a pool of candidate models from multiple algorithms trained with different hyperparameters, our approach scores each candidate against an agreement reference, and selects the one with the highest score. The agreement reference is constructed in two levels without using target labels. First, we leverage multiple label-free selection signals, using each to nominate a model within every algorithm. Second, the nominated models are aggregated across algorithms to form a reference prediction for each unlabeled target sample. The candidate whose predictions agree most with this reference is then selected for deployment. Experimental results on four brain MRI and four chest X-ray datasets across seven clinically relevant transfer scenarios show that our method achieves better selection performance than other methods and remains effective across different algorithm pools. Our approach takes a step towards practical, label-free algorithm selection for clinical deployment of UDA.

Neural surrogates are widely used in scientific machine learning for fast prediction of three-dimensional (3D) thermo-fluid fields. However, generating training data using conventional numerical solvers often incurs substantial computational and storage costs. We propose to train an attention graph neural network by minimizing the finite-volume method (FVM) residuals of the governing equations. These residuals are evaluated directly on the mesh, requiring no labeled data. We evaluate the trained surrogates against computational fluid dynamics (CFD) references and a data-supervised baseline across four scenarios. On the two steady-state benchmarks, the FVM-loss model achieves an all-field normalized root-mean-square error (nRMSE) of 2.3-2.8%. It demonstrates close agreement with the CFD references, including the buoyancy-energy coupling. On the two parametric transient cases, the FVM-loss model outperforms the supervised baseline in terms of accuracy, while avoiding the data-generation cost entirely. These results indicate that the FVM loss can provide a practical training signal for neural surrogates and reduce the model development cost.

Machine-learning force fields (MLFFs) are reliable only near their training distribution, making efficient construction of diverse training sets a major bottleneck for both train-from-scratch and foundation fine-tuning workflows. Active learning can reduce this cost, but standard model-committee uncertainty is impractical for foundation MLFFs because each committee member requires a separate fine-tuning run. We present an active-learning workflow based on last-layer-projection regression (LLPR), a forward-pass-cheap per-configuration uncertainty estimator. Across molecular, condensed-phase, and electrolyte systems, LLPR identifies compact, high-value training sets that recover full-data accuracy using only a small fraction of electronic-structure labels. In foundation-model fine-tuning, LLPR-selected configurations reach the full-pool fine-tuning ceiling with substantially fewer labels than random selection. In iterative electrolyte fine-tuning, LLPR detects unphysical local coordination before DFT labelling, provides an absolute force-error threshold, and enables automatic termination of the learning loop. The resulting models reproduce reference density and ion-coordination structure, providing a scalable uncertainty-quantification strategy across MLFF training regimes.

Recent vision models such as CLIP and SAM enable training-free segmentation and semantic encoding for fine-grained classification. A common approach is to compare the representations of segmented image regions with the text prompt embeddings of the corresponding labels. However, it remains unclear how different local regions and CLIP-based scoring strategies affect the selection of discriminative evidence, especially when ground-truth labels are unavailable. In this paper, we propose a unified CLIP-guided label-free region scoring framework for fine-grained classification. The framework evaluates cosine similarity-based, margin-based, and entropy-based scoring strategies using both SAM-generated masks and random crops, and introduces two label-free pseudo-label variants based on global image embeddings and local region embeddings. We conduct experiments on five fine-grained classification datasets to systematically compare different region generation methods and scoring strategies. The results show that Soft Negative Margin scoring achieves the strongest performance, and pseudo-label scoring closely approximates true-label performance. Although SAM produces semantically meaningful masks, random-crop-based pseudo-label scoring consistently outperforms SAM-based scoring across all datasets, suggesting that random crops preserve surrounding information and provide more stable semantic context when pseudo-labels are noisy. In addition, SAM masks benefit from aggregating embeddings from all regions, whereas random crops tend to perform better with a smaller top-k subset. These findings provide new insights for fine-grained classification.

Molecular property models are commonly evaluated by holding out Bemis--Murcko scaffolds, yet a scaffold identifier is only one notion of chemical unfamiliarity. We introduce a label-free structural-frontier split that reserves the sparsest and most physicochemically remote scaffold groups, and evaluate it on six public experimental or curated ADMET tasks. Against a 70/10/20 scaffold control with identical acyclic grouping, the frontier inflates equally weighted primary error with a taskwise median of 87.0% and a skew-sensitive mean of 130.3% (descriptive task/seed bootstrap interval, 52.1--246.0%). The mean falls to 75.9% once BBB is removed; that endpoint is the one whose score ranking inverts at the frontier. A message-passing graph-network control still shows a large gap (mean 82.8% over four tasks) and does not invert, so a low-capacity head does not explain the effect. We also test Multi-View Frontier Risk Extrapolation (\method), a count-adjusted tail-risk penalty over four molecular views, and treat it as a falsifiable probe. It changes normalized frontier error by only 0.16% relative to empirical risk minimization for the perceptron head (interval, $-0.43$--0.84%) and by $-1.9$% for the graph network; three fixed robust-penalty controls are likewise inconclusive. Against the published Lo-Hi and DataSAIL splitters the frontier inflates error more on average, though no split is uniformly hardest. An audit of 31,561 marine natural products further shows that OOD status and agreement with legacy ADMET predictions depend on the molecular view, endpoint and teacher coverage. Split construction and label provenance are important evaluation constraints in their own right, and the tested training penalties do not resolve the frontier failures we observe.

Fine-tuning a single low-rank adapter on many domains at once is multi-task learning: the domains must be co-learned, and how they share the adapter decides whether they help or hurt one another. Most efficient fine-tuning pipelines ignore this and train on a fixed, uniform mixture, leaving two coupled questions unanswered: how much should each domain participate, and which domains should be co-trained given that some transfer positively and others interfere? We show that both answers can be read off cheaply and without labels. A forward pass of the current shared adapter over a small unlabeled probe yields, per domain, a competence signal whose level tracks remaining headroom and whose trajectory tracks learning speed; the drift of these probe representations yields a signed cross-domain affinity that predicts pairwise transfer. We fold both into CoDA, a co-adaptive controller that solves a small entropy-regularized quadratic program on the simplex to set each domain's participation -- jointly its loss weight and its share of the sampled data -- rewarding high-headroom, still-learning, mutually synergistic domains and damping interfering ones. The controller is forward-only, adds no trainable parameters, and wraps any multi-task LoRA pipeline. Across five heterogeneous domains and two backbones, CoDA improves the average over uniform mixing, learned mixtures, gradient-surgery multi-task optimizers, and online data selection while using half the data, and lowers cross-domain gradient conflict. We prove that the competence signal tracks domain risk, that the participation program has a unique fixed point reached by a contraction, and that its solution performs transfer-aware water-filling; analysis, ablations, and controls corroborate each claim.

A synthetic measurement of model competence is useful only if it survives the move to real data, yet the real labels that would verify it are exactly what medical imaging lacks. We ask whether transfer can be predicted in advance, label-free, and answer with a mechanism: on synthetic digital twins, competence that is donor-driven (a property of the transplanted nodule) survives the synthetic to real change of host, while host-driven competence (a property of the surrounding anatomy) need not. We test this on three lung CT vision-language tasks chosen to span that axis, across five public VLMs, four guidance conditions, and seven real datasets. The prediction holds in every case: presence and size orderings transfer (R2 >= 0.96), lobe does not; the split survives leave-source-out calibration, and the diagnostic names that boundary before any real label. TrialCouncil, a training-free council calibrated only on synthetic CT, confirms it by matching the best fixed model exactly where transfer is predicted. The contribution is not the router but the finding that transfer itself is predictable, label-free, from synthetic data alone.

Deep neural network-based automatic speaker verification (ASV) systems achieve impressive performance but their embedding representations remain opaque, lacking a structured and perceptually verifiable explanation of the vocal characteristics they encode. Existing approaches either require annotation of speaker attributes or introduce alternative representations whose interpretability is unvalidated with listeners. We propose Listenable Interpretable Speaker Embeddings (LISE), a label-free framework that decomposes pretrained speaker embeddings into a small set of components. This decomposition yields a structured representation that supports the analysis of what information has been encoded by speaker embeddings. LISE preserves ASV performance with negligible EER degradation on x-vector and ECAPA-TDNN. Crucially, the interpretability of these components for human listeners is demonstrated through listening experiments, where participants distinguished speakers with 83.9% accuracy.

Current representation learning paradigms force a fundamental compromise: self-supervised methods scale to massive datasets but yield opaque features, whereas interpretable models remain bottlenecked by the need for dense human annotation. We introduce Self-Supervised Concept discOvery via Preference lEarning (\model), a label-free framework that resolves this dilemma. Instead of treating Vision-Large-Language Models (VLLMs) as static feature extractors, \model leverages them as active participants in a self-supervised preference optimization loop. By autonomously hypothesizing, validating, and reinforcing candidate visual attributes directly from raw imagery, our framework discovers novel, structured concepts without a single label. Extensive experiments across natural, medical, and physics domains demonstrate that \model successfully extracts domain-specific concepts where standard VLLMs often fail to generate. By amortizing concept discovery directly into the VLLM backbone through our self-supervised preference objective -- rather than relying on static generation and disjoint filtering -- we achieve up to a 24-point absolute improvement in downstream top-1 classification accuracy on unseen data. Our work suggest that interpretability can emerge through a model's autonomous interaction with incidental visual structures, without any human supervision.

Detecting LLM reasoning failures at inference time without ground-truth labels has motivated a wide range of confidence baselines, including self-consistency, semantic entropy, and P(True), built on within-question sampling and self-evaluation. Operad theory, the formalism for systems built by iterated substitution, suggests a complementary diagnostic: a model's direct answer to a compositional query should agree with the answer it produces by composing a stated decomposition of the same query. We instantiate this idea as operadic consistency (OC), a per-question signal. Across twelve instruction-tuned LLMs (4B to 671B parameters, open-weights and closed-source) on four multi-hop QA datasets, OC is strongly correlated with accuracy on every dataset (Pearson $r \in [0.86, 0.94]$, all $p \leq 0.0004$), and is the only signal we evaluate with $r \geq 0.85$ uniformly across all four datasets. Chain-of-thought self-consistency (CoT-SC; Wang et al., 2023) matches OC on HotpotQA and DROP ($r = 0.93, 0.87$) but drops to $r \approx 0.45$ on MuSiQue and StrategyQA. At the per-question level, OC contributes information beyond CoT-SC and semantic entropy on every dataset (cluster-robust $p \leq 10^{-16}$ for the OC coefficient), and the conclusion is robust to additionally controlling for constructed decomposition-aware baselines ($p \leq 10^{-13}$). The same signal yields selective-prediction improvements (accuracy at fixed coverage) over a tuned CoT-SC baseline at the equal-cost $K = 3$ budget (AUARC lifts of +0.086 to +0.096 and AUROC lifts of +0.092 to +0.164; 95% CIs exclude zero on every cell). On five frontier thinking models, where the decomposition is extracted from the model's own chain of thought, the same equal-cost comparison gives positive selective-prediction point-estimate lift on all 16 (dataset, budget, metric) cells tested, with 95% CIs excluding zero on 12 of the 16.

Single-Molecule Force Spectroscopy (SMFS) provides unprecedented insights into biomolecular mechanics, yet the high-throughput generation of force-extension trajectories creates a severe data curation bottleneck. Identifying rare molecular unbinding events within thousands of noise-dominated curves traditionally relies on tedious, non-scalable manual auditing. Here, we present a system-agnostic, interpretable deep learning framework tailored to overcome extreme class imbalance in automated SMFS triage. Utilizing 1D-to-2D rasterized geometric matrices, we deployed a modified ResNet18 architecture governed by an asymmetric Focal Loss objective function. We evaluated this framework on the complex mechanical unfolding pathways of the R. champanellensis cellulosome. Under hyper-imbalanced test conditions where the target interaction constituted only 1.34% of the dataset (13 true events out of 970 traces), the model achieved an overall accuracy of 0.9196 and a remarkable True Positive Rate (Recall) of 0.9231. By implementing an empirically calibrated dual-threshold triage system, the pipeline automatically discarded 880 unambiguous background noise traces , reducing the manual curation workload by over 90% while safely preserving high-value rare data. Finally, Gradient-weighted Class Activation Mapping (Grad-CAM) visually validated that the network's decisions are firmly anchored in the relevant geometric features of the force curves, specifically localizing on the structural unbinding regions, effectively mitigating 'black-box' skepticism. Built for free cloud-based execution, this open-source tool democratizes scalable, highly precise molecular discovery across the biophysics community.

We propose a label-free approach to adapt powerful but generic vision foundation models to specialized scientific domains. Standard supervised fine-tuning is often ill-suited to these settings: labels are scarce, and task-specific training can collapse the model's generality and hurt robustness. We instead leverage metadata to adapt representations to new domains in a self-supervised manner. Our method, FINO, combines a standard self-supervised objective with flexible metadata guidance that handles both highly granular discrete metadata and continuous metadata. It encourages the representation to preserve informative factors while suppressing spurious ones. Across subcellular fluorescence microscopy, Earth observation, wildlife monitoring, and medical imaging, FINO consistently outperforms standard unsupervised domain adaptation and fully supervised adaptation. It also exceeds highly-specialized domain-specific state of the art, while using no task labels for backbone adaptation and only lightweight probes for supervision.

Untargeted liquid chromatography-high-resolution mass spectrometry (LC-HRMS) detects thousands of molecular features per sample, yet only 2-20% receive confident structural annotations. A root cause of this "dark metabolome" is that tandem MS/MS acquisition is reactive: instruments select precursors only after ions appear, blind to what elutes next. We reframe chromatographic elution as an autoregressive sequence prediction task. Because reversed-phase elution order is governed by hydrophobicity, successive features form a physically constrained sequence, like tokens in language. We discretize the mass-to-charge (m/z) axis into 110 bins and train long short-term memory (LSTM) and Transformer models to predict the next eluting m/z bin from five annotation-free per-token features: m/z bin, mass defect, retention-time gap, polarity, and intensity rank. Trained on 15,242 features from four clinical lipidomics cohorts (342 plasma samples; SCIEX TripleTOF 6600+, Waters CSH C18), the LSTM reaches 98.4% top-1 accuracy (99.99% top-5; mean absolute error 3.6 Da) and the Transformer 98.0%. Ablation shows autoregressive context accounts for 55.5 percentage points while no single feature contributes more than 0.2 pp: the sequential pattern, not molecular properties, drives prediction. Models transfer across instruments sharing the method (r=0.999 on an independent Agilent 6530 dataset) but fail under a different column chemistry (5.1% top-1) or polarity mode (2.6%), confirming method- and mode-specificity. Fine-tuning on as few as two to five quality-control injections recovers held-out accuracy from 2.6% to nearly 50%, so cross-condition deployment needs minimal calibration. These results establish that elution sequences are highly predictable and lay the groundwork for predictive MS/MS acquisition to improve annotation coverage in untargeted metabolomics.

The rapid advancement of machine learning has led to an unprecedented expansion of model ecosystems, making it increasingly difficult to assess the reliability of newly released models on unseen and unlabeled data. Existing evaluation pipelines typically rely on costly annotation, repeated fine-tuning, or assumptions that do not generalize well to new models. We introduce MetaEvaluator, a cost-effective, model-agnostic framework for fast, label-free evaluation of unseen models across diverse architectures and modalities. MetaEvaluator meta-learns over a pool of reference models to acquire an effective initialization for accurate assessment of unseen models, thereby amortizing evaluation cost and eliminating the need for per-model retraining. To the best of our knowledge, this is the first model-agnostic framework that evaluates new models on unlabeled datasets. Extensive experiments demonstrate that MetaEvaluator delivers stable and accurate performance estimates at substantially lower cost than conventional approaches, enabling scalable benchmarking on unlabeled datasets for emerging models. The code is available at: https://github.com/phkhanhtrinh23/MetaEvaluator.

Label-free single-cell imaging offers a scalable, non-invasive alternative to fluorescence-based cytometry, yet inferring molecular phenotypes directly from bright-field morphology remains challenging. We present a unified Deep Learning (DL) framework that jointly performs White Blood Cell (WBC) classification and continuous protein-expression regression from label-free Differential Phase Contrast (DPC) images. Our model employs a Hybrid architecture that fuses convolutional fine-grained texture features with transformer-based global representations through a learnable cross-branch gating module, enabling robust morpho-molecular inference from DPC images. To support downstream interpretability, we further incorporate a Large Language Model (LLM) that generates concise, biologically grounded summaries of the predicted cell states. Experiments on the Berkeley Single Cell Computational Microscopy (BSCCM) and Blood Cells Image benchmarks demonstrate strong performance, achieving a 91.3% WBC classification accuracy and a 0.72 Pearson correlation for CD16 expression regression on BSCCM. These results underscore the promise of label-free single-cell imaging for cost-effective hematological profiling, enabling simultaneous phenotype identification and quantitative biomarker estimation without fluorescent staining. The source code is available at https://github.com/saqibnaziir/Single-Cell-Phenotyping.

Single-prompt first-token probabilities from zero-shot vision-language model (VLM) safety classifiers are treated as decision scores, but we show they are unreliable under semantically equivalent prompt reformulation: even when the binary label is constrained to a fixed output position, equivalent prompts can induce materially different unsafe probabilities for the same sample. Across multimodal safety benchmarks and multiple VLM families, cross-prompt variance is strongly associated with prompt-level disagreement and higher error, making it a useful fragility diagnostic. A training-free mean ensemble improves NLL on all 14 dataset-model evaluation pairs and ECE on 12/14 relative to a train-selected single-prompt baseline, and wins more head-to-head NLL comparisons than labeled temperature scaling, Platt scaling, and isotonic regression applied to the same prompt. Ranking gains are consistent against the train-selected baseline on both AUROC and AUPRC, and against the full 15-prompt distribution remain consistent on AUPRC while softening on AUROC. Labeled calibration on top of the mean provides further gains when labels are available, identifying prompt averaging as a strong label-free first stage rather than a replacement for calibration. We frame this as a reliability stress test for zero-shot VLM first-token safety scores and recommend prompt-family evaluation with mean aggregation as a standard label-free reliability baseline.

GAN-based facial attribute editing is widely used in virtual avatars and social media but often suffers from attribute entanglement, where modifying one face attribute unintentionally alters others. While supervised disentangled representation learning can address this, it relies heavily on labeled data, incurring high annotation costs. To address these challenges, we propose MD-Face, a label-free disentangled representation learning framework based on Mixture of Experts (MoE). MD-Face utilizes a MoE backbone with a gating mechanism that dynamically allocates experts, enabling the model to learn semantic vectors with greater independence. To further enhance attribute entanglement, we introduce a geometry-aware loss, which aligns each semantic vector with its corresponding Semantic Boundary Vector (SBV) through a Jacobian-based pushforward method. Experiments with ProGAN and StyleGAN show that MD-Face outperforms unsupervised baselines and competes with supervised ones. Compared to diffusion-based methods, it offers better image quality and lower inference latency, making it ideal for interactive editing.

Damage identification is a core task in structural health monitoring. In practice, however, its reliability is often compromised by confounding non-damage effects, such as variations in excitation and environmental conditions, which can induce changes comparable to or larger than those caused by structural damage. To address this challenge, this study proposes a self-supervised label-free disentangled representation learning framework for robust vibration-based structural damage identification. The proposed framework employs an autoencoder with two latent representations to learn directly from raw vibration acceleration signals. A self-supervised invariance regularization, implemented via Variance-Invariance-Covariance Regularization (VICReg), is imposed on one latent representation using baseline data where structural damage is assumed constant but operational and environmental conditions vary. In addition, a frequency-domain constraint is introduced to enforce agreement between the power spectral density reconstructed from the latent representation and that computed from the corresponding input time series. Together, these mechanisms promote disentanglement, enabling the learned representation to be sensitive to damage-related characteristics while remaining invariant to nuisance variability. The framework is trained in a fully end-to-end and label-free manner, requiring no prior information on damage, excitation, or environmental conditions, making it well-suited for real-world applications. Its effectiveness is validated on two distinct real-world vibration datasets, including a bridge and a gearbox. The results demonstrate robustness to operational variability, strong generalization capability, and good performance in both damage detection and quantification.

Large vision-language models (LVLMs) frequently suffer from Object Hallucination (OH), wherein they generate descriptions containing objects that are not actually present in the input image. This phenomenon is particularly problematic in real-world applications such as medical imaging and autonomous driving, where accuracy is critical. Recent studies suggest that the hallucination problem may stem from language priors: biases learned during pretraining that cause LVLMs to generate words based on their statistical co-occurrence. To mitigate this problem, we propose Visual Contrastive Editing (VCE), a novel post-hoc method that identifies and suppresses hallucinatory tendencies by analyzing the model's response to contrastive visual perturbations. Using Singular Value Decomposition (SVD), we decompose the model's activation patterns to isolate hallucination subspaces and apply targeted parameter edits to attenuate its influence. Unlike existing approaches that require fine-tuning or labeled data, VCE operates as a label-free intervention, making it both scalable and practical for deployment in resource-constrained settings. Experimental results demonstrate that VCE effectively reduces object hallucination across multiple benchmarks while maintaining the model's original computational efficiency.

Tandem mass spectrometry (MS/MS) is central to small molecule identification, but current deep learning systems for spectrum prediction still remain difficult to evaluate and deploy in practice. While novel architectures constantly claim state-of-the-art performance, inconsistent metadata conditioning and entangled preprocessing pipelines hinder fair architectural comparisons. Besides, existing evaluations are often restricted to curated datasets, failing to capture the heterogeneity and cross-domain shifts of real-world metabolomics. Furthermore, current benchmarks lack difficulty-aware diagnostics and leave blind to how models behave under specific compute or data constraints. To address this, we present FlexMS, a modular public-data benchmark framework that standardizes MS/MS prediction across public resources while keeping molecular encoders, metadata conditioning, predictor heads, and downstream retrieval under one protocol. FlexMS establishes a fair evaluation playground which significantly lowers the barrier for integrating new predictive tools. Rather than solely optimizing for average scores, FlexMS augments aggregate accuracy with difficulty-aware diagnostics, providing actionable guidance on model selection across different compute constraints, data scales, and downstream retrieval objectives. Ultimately, FlexMS provides the community with a reproducible standard to identify which algorithmic conclusions are stable and which operating points are most viable in practice.

The discovery of new ionizable lipids for efficient lipid nanoparticle (LNP)-mediated RNA delivery remains a major bottleneck in RNA therapeutics development. Recent advances demonstrate the potential of machine learning (ML) models to predict transfection efficiency directly from lipid structure, enabling high-throughput virtual screening and accelerating lead identification. However, as new models for LNP transfection prediction continue to emerge, the lack of rigorous and standardized benchmarking poses a significant risk and may undermine confidence in their reliability for discovery. Here, we present a robust ML benchmarking framework for evaluating transfection prediction models based on ionizable lipid structures. This framework systematically benchmarks diverse molecular representations paired with a broad range of ML architectures spanning traditional models, feedforward neural networks, and state-of-the-art graph-based methods. In addition, the presented framework supports assessment of model generalization and evaluates prediction reliability beyond standard regression metrics. Using a curated dataset of 1,100 unique ionizable lipid structures derived from the HeLa transfection dataset originally reported by Xu et al., we show that within this framework, models leveraging explicit molecular substructure encoding consistently achieve the highest predictive accuracy and should serve as essential baselines for the development of new, more sophisticated models. In contrast, some current graph-based models, including AGILE, Chemprop, and KPGT, tend to show comparatively lower accuracy. The presented framework provides a standardized, transparent, and comprehensive benchmarking resource that enables meaningful comparison of emerging architectures and establishes strong baselines for future development of predictive models in lipid-based RNA delivery.