Papers

Diffusion and continuous-flow generative models achieve high-quality generation, and their deterministic sampling can be formulated as solving learned ODE dynamics. However, accurate ODE discretization often requires many steps, making efficient few-step generation a key challenge. Among acceleration strategies, reflow-based distillation simplifies teacher ODE trajectories so that a student model can approximate the teacher transport with fewer steps. We identify a theoretical limitation of this paradigm, namely that trajectory matching can under-determine the distribution induced by the student model. In particular, two student models can attain the same trajectory-matching loss while inducing different endpoint marginal distributions, which may lead to different generation quality. To address this limitation, we introduce a marginal-alignment regularizer that penalizes the discrepancy between the student-induced marginal and the corresponding teacher marginal at the endpoint of each distillation interval. The regularizer is computed by tracking log-density changes along the ODE induced by the student model and evaluating scores from the frozen teacher model, without requiring auxiliary trainable networks or adversarial optimization. The resulting framework applies uniformly to the reflow family, including vanilla reflow and piecewise reflow. We further prove a telescoping total-variation bound showing that local marginal alignment controls the final-time discrepancy between the student-induced and teacher-induced distributions. Experiments on benchmark backbones demonstrate the effectiveness of the proposed method for few-step generation.

We identify intervention bias as a previously unquantified failure mode of zero-shot large-language-model (LLM) educational advisory agents: without task-specific training, they recommend action when a hindsight-optimal oracle policy mandates inaction. In a six-arm ablation on the Open University Learning Analytics Dataset (N=800 students, four temporal cutoffs), at day 56 – when the oracle designates 70.1% of students as needing no intervention – zero-shot GPT-4o recommends action for 73%, a 43 percentage-point false-positive rate. Commercial RAG and SQL-augmented retrieval are comparably miscalibrated; at 10,000 students this implies about 4,300 unnecessary advisor contacts per cycle. Supervised policy learning eliminates this bias: a trajectory-conditioned ONNX Decision Transformer (DT) and a snapshot XGBoost classifier, trained on the same oracle-labelled trajectories under strict prefix-only features, both achieve near-zero calibration error. The DT reaches macro-F1 0.79 (macro-recall 0.85) across all five action classes, predicting even the rare load-reduction action without collapsing, at a 0% action flip rate and sub-5 ms CPU decision latency. The two supervised arms are on par; the DT's edge over XGBoost at the final cutoff is indicative only (unpaired across cohorts). Scope: we validate Stage-2 decision-making (EAV state vector to supervised policy) under controlled oracle input from structured OULAD data; high fidelity reflects feature-oracle alignment, not general high-stakes-AI capability. The most robust finding is the intervention-bias contrast, not the absolute accuracies. We also show an Evaluation Gap: LLM-as-judge scoring (DeepEval G-Eval) is blind to intervention bias, rewarding fluent over-prescription rather than decision quality.

Diffusion Language Models (DLMs) are typically trained under fixed context structures, restricting denoising to predetermined token subsets. This creates a mismatch between training and inference, where models must operate over arbitrary configurations, leading to degradation off the training grid. We propose Adaptive Block Diffusion (ABD), which resolves this mismatch by optimizing denoising risk over a distribution of prefix-window configurations. By treating the configuration as a stochastic variable, ABD trains a single model over the full configuration space without architectural changes. We show that generalization across decoding strategies is governed by the support of the training distribution, and that ABD guarantees denoising optimality for any inference policy whose configurations are covered during training. Empirically, ABD exhibits structural invariance across decoding scales, avoiding off-grid collapse and recovering a monotonic relationship between block size and perplexity, while matching or outperforming fixed-block specialists at their target scales.

Technology computer-aided design (TCAD) semiconductor device simulation is fundamentally constrained by the high computational cost of iteratively solving coupled drift-diffusion equations. Existing ML surrogates either reduce internal physics to macroscopic scalar regressions, or rely on single-step mappings that lack the iterative refinement required to resolve stiff, coupled fields. To address this, we introduce PCGD, a Physics-Guided Conditional Graph Diffusion framework operating natively on unstructured TCAD meshes to predict coupled electrostatic and carrier density fields. PCGD employs a Condition-Aware MeshGraphNet denoiser that explicitly injects boundary conditions and device structure context via global cross-attention. By augmenting data-driven denoising with a physics-guided hybrid objective that integrates exponent-free quasi-Fermi gradient matching with noise-aware PDE residuals, PCGD progressively enforce physical constraints in the iterative diffusion trajectory. This strategy successfully bypasses the numerical instabilities typical of stiff drift-diffusion equations. Evaluated on a challenging mixed PN/MOS benchmark, PCGD significantly outperforms deterministic one-step regression (1.207% error) and local diffusion (1.585% error) baselines by achieving a sub-percent mean relative field error of 0.835%, while concurrently reducing maximum PDE residual errors by nearly three orders of magnitude compared to pure diffusion. It also transfers robustly to unseen SOI topologies (0.815% error) via LoRA adaptation, using 5.30$\times$ less data and 14.34$\times$ fewer parameters than full fine-tuning. Ultimately, PCGD bridges the computational efficiency of generative surrogates with the rigorous physical fidelity of traditional TCAD, unlocking highly scalable, field-level analysis for robust device engineering.

We derive the linear union-of-subspaces (UoS) model for subspace clustering (SC) from the nonlinear mixture model (NMM) used in blind source separation (BSS) to represent a D-dimensional observation vector as an unknown multivariate nonlinear mapping of C latent variables. Assuming the mapping is differentiable up to an unknown order K, we approximate NMM by a K-th order Taylor expansion, yielding a model equivalent to the linear UoS framework underlying SC. This establishes that: (i) the smoothness order K corresponds to the unknown subspace dimension d; (ii) KC equals the number of anchors; and (iii) the sparsity of the representation vector equals K (i.e., d). These relationships enable estimation of bounds on subspace dimension, and that is validated on six benchmark datasets using five established SC algorithms. Established theoretical results are important for post-processing of self-representation matrices estimated by SC algorithms.

In recent years, models based on the Transformer architecture have seen widespread applications and have become one of the core tools in the field of deep learning. Numerous successful techniques, such as parameter-efficient fine-tuning and efficient scaling, have been proposed surrounding their applications to further enhance performance. However, the success of these strategies has always lacked the support of rigorous mathematical theory. To study the underlying mechanisms behind Transformers and related techniques, we first propose a Transformer learning framework motivated by distribution regression, with distributions being inputs, connect a two-stage sampling process with natural language processing, and present a mathematical formulation of the attention mechanism called attention operator. We demonstrate that by the attention operator, Transformers can compress distributions into function representations without loss of information. Moreover, with the advantages of our novel attention operator, Transformers exhibit a stronger capability to learn functionals with more complex structures than convolutional neural networks and fully connected networks. Finally, we obtain a generalization bound within the distribution regression framework. Through the aforementioned theoretical results, we further discuss some successful techniques emerging with large language models (LLMs), such as prompt tuning, parameter-efficient fine-tuning, and efficient scaling. We also provide theoretical insights behind these techniques within our novel analysis framework.

We study repeated bidding in multi-unit discriminatory (pay-as-bid) auctions for a single bidder with per-round utility equal to value minus $\alpha$ times payment, where $\alpha\in[0,1]$ is a cost-of-capital parameter. The bidder aims to maximize cumulative utility over $T$ rounds subject to a total budget $B$. The problem is challenging even without budgets: the action space is exponential in $M$, the maximum demand of the bidder and the valuation vector (context) varies over time. Exploiting a decomposition of utility across units, we develop polynomial-time learning algorithms based on shortest paths in a directed acyclic graph, obtaining sublinear regret under both full-information and bandit feedback. In the bandit setting, the regret is independent of the number of contexts due to complete cross-learning: observing the utility of the chosen action under the realized context reveals the utility for the same action under all counterfactual contexts. With budget constraints, when the average normalized per-round budget $\rho=\frac{B}{MT}<1$, we design a coupled primal-dual algorithm in which the DAG-based procedure uses dual-adjusted edge weights for primal updates, while online gradient descent updates the dual variable, yielding $\rho$-approximate sublinear regret. Finally, we give implementations whose per-round time and space are independent of the number of contexts, enabling scalability to large or even infinite context spaces.

Vegetable prices in Sri Lanka are highly volatile because the market is largely import-isolated, so supply disruptions quickly drive prices up. This study develops a machine learning framework to forecast such volatility by incorporating supply-chain-aware features and explicitly modelling the country's two cultivation seasons, Maha (October-April) and Yala (May-September). An integrated dataset was constructed by combining retail and farmer-gate prices with origin-aligned weather variables, diesel costs, and exchange rates across 12 vegetable varieties and 14 market centres from 2013 to 2019. A gradient-boosted ensemble model (XGBoost and LightGBM) was trained and optimised using Optuna, and unified and season-specific configurations were compared. Results show that season-specific models improve within-season fit, with the Yala-specific model achieving the highest R2 of 0.9420 (95% CI [0.690, 1.000]), while the unified model delivers the best overall predictive accuracy of 90.84% (95% CI [88.34%, 91.52%]) and an R2 of 0.9281 (95% CI [0.760, 1.000]). Notably, the unified model maintains 85.96% accuracy on a completely unseen 2024 hyperinflationary period without retraining, successfully tracking major price surges. These findings suggest that agricultural price movements in import-constrained markets are meaningfully predictable when models capture supply-chain dynamics, offering practical value for early warning and decision making by farmers, traders, and policymakers. Existing studies on Sri Lankan vegetable prices are confined to Autoregressive Integrated Moving Average (ARIMA) and Generalized Autoregressive Conditional Heteroskedasticity (GARCH) applied to single markets, with no supply-chain features, seasonal segmentation, or cross-regime validation.

We introduce KrishokChat, an 85,979-instance Bengali agricultural benchmark built from 284 government publications, 13 institutions, and six regional dialects. The benchmark comprises four tracks: General Knowledge QA, Treatment QA, Safety Refusal and Re-query, and Table QA. It also includes a 1,000-query Real-World Farmer Benchmark collected independently from field interviews to measure transfer to authentic farmer language. Every extracted instance retains provenance at the citation level. Treatment QA also provides a structured chemical-trace array for dosage-level auditability. We evaluated five zero-shot baselines and one fine-tuned model. Closed-book knowledge proves insufficient regardless of model scale. Oracle evidence narrows the gap, but leaves a persistent floor of 4.05 to 7.00% of chemical hallucinations. Fine-tuning on KrishokChat substantially outperforms the strongest zero-shot baseline on General QA Token F1. However, structured table reasoning and farmer-language transfer remain largely unsolved. An exploratory analysis further reveals that fine-tuning reduces refusal behavior on safety-critical queries, indicating that additional safety alignment is required beyond supervised fine-tuning. We release KrishokChat as a traceable benchmark and audit resource to support grounded and safety-aware agricultural language modeling for Bengali.

Data-generating priors are a central component of tabular foundation models because they define the task distribution used during pretraining. However, priors are rarely evaluated as independent components, making it difficult to understand how much they affect downstream model behavior. This raises a methodological question: how can priors from different tabular foundation models be compared independently of the architectures and training protocols they were introduced with? To study this question, we implement a unified interface for publicly available priors from recent tabular foundation models and priors constructed from real datasets. We generate training tasks from each prior, train the same model architecture under a fixed training protocol, and evaluate the resulting models on shared downstream classification tasks. We compare priors through both generated-task statistics and downstream predictive performance. Our results show that different priors favor different downstream behaviors, with some achieving stronger absolute performance and others exhibiting more consistent relative rankings across datasets. We further find that data-level similarity only partially explains downstream behavior. Our code is available at https://github.com/automl/TFM-Playground/tree/prior-dev.

Heterogeneous graph neural networks (HGNNs) perform well on graphs with multiple node and relation types, but their robustness to attacks with restricted structural access remains insufficiently understood. We propose Blackknife, a query-free, strict black-box evasion attack that observes only the one-hop structures of the attacked nodes, their ground-truth labels, and raw features within the permitted action space. No victim-model outputs are used to train the surrogate, generate perturbations, or select attacks.Blackknife trains a shared surrogate using only observable edges and relation types, then optimizes structural perturbations through continuous relaxation and projected gradient ascent. Each rewiring operation deletes one edge and adds another of the same relation type, preserving the target node's total degree and degree for each relation type. A cosine-similarity penalty and an adaptive structural classifier further regularize the perturbations through bilevel optimization. Experiments on different datasets demonstrate competitive attack success rates across five victim architectures and three defense settings. The results expose HGNN vulnerabilities under jointly restricted graph access and query-free attack generation.

Group Relative Policy Optimization (GRPO) eliminates the learned critic in PPO by using the mean reward of grouped rollouts as a baseline. We provide a rigorous derivation of GRPO from first principles of the policy gradient theorem, revealing a fundamental credit assignment failure: under output-only reward, every token in a rollout receives identical advantage, collapsing token-level credit to a single scalar. We prove this induces gradient sparsity that intensifies over training, and demonstrate empirically via SVD analysis of GRPO gradients on Nemotron-4B/GSM8K that the gradient matrix has effective rank $\approx$ 2 regardless of group size $R \in \{2, 4, 8\}$. We formalize this as an intrinsic rank-2 structure arising from the zero-sum constraint on advantages and derive conditions under which GRPO's baseline is optimal. Our results characterize when GRPO's simplicity is theoretically justified and identify the credit assignment bottleneck as the key limitation for multi-step reasoning.

Despite the capability of parallel decoding, diffusion large language models (dLLMs) require many denoising steps to maintain generation quality, motivating recent research on efficient decoding strategies. However, existing studies have reported inconsistent evaluation results even under seemingly identical evaluation settings, risking biased conclusions about dLLM decoding methods. To understand this evaluation concern, we conduct a rigorous evaluation of current decoding methods for dLLMs across diverse evaluation settings. Surprisingly, our analysis reveals that the ranking of decoding methods is highly sensitive to the choice of prompt templates. Single-template evaluation can lead to an illusion that decoding methods improve inference efficiency without performance degradation. Through comprehensive experiments, we find that current parallel decoding methods consistently underperform the single-token decoding baseline, failing to overcome the speed-quality trade-off. We further identify this evaluation inconsistency as the high sensitivity of parallel decoding methods to minor variations in prompt templates. Our experiments show that an effective prompt template can achieve strong evaluation results even with fewer denoising steps, markedly outperforming the marginal gain from increasing denoising steps. Beyond prompt templates, our experiments indicate that overlooked evaluation settings can also notably affect the assessment of decoding methods. Based on these findings, we propose practical guidelines for the reliable evaluation of decoding methods in dLLMs.

Autoregressive LLM decoding evaluates every generated token through the full layer stack, even though many tokens become predictable at intermediate depths. Existing lossless depth-adaptive methods exploit this redundancy by choosing a single non-final exit depth and verifying its prediction with the final-depth model. However, our measurements show that this selection-based strategy leaves substantial headroom: choosing an exit too late wastes computation, while choosing one too early triggers fallback and discards dependent drafts. We propose Depth Exploration Decoding (DEX), a lossless decoding algorithm that replaces single-depth selection with parallel exploration over multiple candidate depths. At each commit position, DEX validates candidates against the final-depth reference, commits exactly the final-depth token, and collapses the exploration lattice to retain only reusable branch states. This expand–commit–collapse procedure preserves equivalence to standard autoregressive decoding while reducing the cost of committing each token. Across early-exit-trained and standard LLMs, DEX outperforms representative depth-selection baselines and achieves competitive end-to-end throughput against speculative and distributed decoding methods. Moreover, DEX improves as the explored depths become finer, showing that parallel depth exploration provides a scalable way to exploit the underused depth axis of LLM decoding.

We address the problem of online multi-human multi-robot matching through the lens of a linear matching bandit framework, where a learner assigns robots with unknown features from a fixed pool to distinct sets of human agents over multiple rounds. To solve this problem, we propose LinMatch, an online learning algorithm that updates the confidence intervals of the unknown features and makes the optimistic matching under uncertainty. The contributions and novelty of this work are twofold. First, we recast the optimistic matching problem in each round as a linear program of maximum weighted matching, efficiently solvable by the celebrated Hungarian algorithm. Second, we provide novel bounds for matching with linear feature problems, showing that $\Theta(\sqrt{T})$ is the optimal achievable regret with respect to the total number of rounds $T$. The proposed algorithm and bounds apply to a wide range of matching problems with applications beyond human-robot matching, such as housing allocation, recommendation systems, and more.

Block Diffusion Language Models (BD-LMs) improve diffusion-based text generation with KV caching and flexible-length generation. A natural next step is to extend them from Single-Block Diffusion (SingleBD) to Multi-Block Diffusion (MultiBD), where a running-set of consecutive blocks is decoded concurrently for inter-block parallelism. However, existing BD-LMs are mostly trained under teacher forcing, where the model observes only one noisy block conditioned on a clean prefix. While the recent diffusion forcing strategy introduces visibility among multiple noisy blocks, its training states still differ from MultiBD inference, where decoding operates on a bounded running-set with heterogeneous slot-wise noise patterns. To bridge this gap, we propose Multi-Block Diffusion Language Models (MBD-LMs), obtained by post-training BD-LMs with Multi-block Teacher Forcing (MultiTF). MultiTF integrates teacher forcing and diffusion forcing by training on bounded noise-groups conditioned on clean prefixes, with randomized noise-schedulers that better match MultiBD inference states. To make MultiBD practically executable, we further introduce an optimized decoding algorithm based on the Block Buffer mechanism that preserves prefix-cache reuse, keeps input shapes static, and translates increased decoding parallelism into wall-clock acceleration. Empirically, MBD-LLaDA2-Mini increases average Tokens Per Forward pass (TPF) from 3.47 to 6.19 and improves average accuracy from 79.95% to 81.03%; when combined with DMax, MBD-LLaDA2-Mini-DMax reaches an average TPF of 9.34 with only a 1.02% accuracy drop on math and code benchmarks.

We study the Bayesian fixed-budget best-arm identification problem in which a learner can abstain from making a terminal recommendation. Subject to an abstention budget $\alpha$, we analyze the probability of undetected error–the risk of recommending a suboptimal arm without abstaining. Our central finding is that abstention induces a phase transition: without abstention, the error probability decays polynomially in the sampling budget $T$; in contrast, introducing any small positive abstention budget shifts this to an exponential decay. For Gaussian priors and rewards, in the regime $T\to\infty$ followed by $\alpha\downarrow0$, we establish exact matching information-theoretic lower bounds and algorithmic upper bounds on the optimal error exponent, which takes the form $\exp(-\frac{\alpha^{2}T}{8\kappa_{\nu}^{2}})$. The hardness parameter $\kappa_{\nu}$ represents the prior density of the top-two gap at zero, highlighting that nearly tied instances drive the fundamental error. We introduce an adaptive algorithm, PGWS, that successfully achieves this optimal exponent by expending its abstention budget on statistically ambiguous instances. We further demonstrate that this polynomial-to-exponential improvement is exclusively a Bayesian phenomenon–in the frequentist setting, abstention only affects lower-order exponent terms. We also extend our results beyond the Gaussian model.

Multi-site functional MRI (fMRI) studies are essential for robust neuropsychiatric diagnosis yet suffer severe domain shifts from scanner heterogeneity, demographics, and site-specific acquisition protocols. Traditional domain adaptation requires concurrent source and target data access, violating clinical privacy regulations. Moreover, functional connectivity matrices lie on the Symmetric Positive Definite (SPD) manifold, where Euclidean operations cause geometric distortions corrupting diagnostic patterns. We propose BrainRiem, a source-free domain adaptation framework learning compact Riemannian brain prototypes via manifold-aware bi-level optimization. It employs the Log-Euclidean Metric to ensure prototypes remain valid SPD matrices, while Dirichlet Energy spectral calibration aligns their frequency characteristics with real brain networks. Only anonymized prototypes are transmitted to target sites, serving as stable anchors for training local models without source data access and reducing leakage under the evaluated attacks. Comprehensive experiments on ABIDE and REST-meta-MDD show BrainRiem consistently outperforms state-of-the-art source-free, traditional, and graph domain adaptation methods across diverse scanners and demographics. Notably, learned prototypes exhibit biologically interpretable connectivity patterns aligning with established neuroscience findings, validating the necessity of Riemannian geometry for brain network analysis.

Do language models know when they are being tested? This question matters for AI safety: a model that recognises an evaluation context could alter its behaviour strategically, making downstream benchmarks harder to interpret. Using 11 models spanning Qwen 2.5, Gemma 2, and Llama 3.2, we find a systematic size-dependent shift in representational depth: in both Qwen 2.5 and Gemma 2, the layer at which evaluation-awareness is most linearly recoverable moves from late layers in smaller models to early layers in larger ones. This suggests that scale changes not only the strength of evaluation-awareness but also where it is most linearly recoverable in the network. This depth shift helps explain why within-family scaling trajectories are non-monotonic or inverse rather than smooth and family-general, showing that a simple universal power-law account is not supported under denser within-family sampling. Finally, white-box probe signals are consistently stronger than black-box behavioural expression, and the relationship between the two varies by family in ways not predicted by probe AUROC alone.

While Low-rank adaptation (LoRA) enables highly efficient fine-tuning by constraining task-specific updates to fixed low-rank subspaces, this rigid design limits representational flexibility and often results in overconfident predictions and miscalibrated uncertainty, especially in low-data regimes. Recent Bayesian LoRA variants improve uncertainty estimation by modeling posterior distributions over adaptation parameters. However, these approaches typically rely on fixed or heuristically determined ranks, overlooking the inherently context-dependent nature of adaptation capacity. In this paper, we propose BaRA, a Bayesian Adaptive Rank Allocation framework for parameter-efficient fine-tuning. Drawing inspiration from probabilistic topic models, BaRA dynamically allocates adaptation capacity by activating a sparse, context-dependent subset of disentangled latent factors, enabling instance-wise variation in effective rank. This Bayesian formulation provides principled, data-driven capacity control, mitigating over-parameterization while preserving expressiveness. Beyond the modeling contribution, we provide a complexity-theoretic generalization analysis showing that the generalization gap of BaRA depends on the learned joint effective rank $\bar{s}_{\Phi,\theta}$ induced by the global-local gate, rather than the maximum rank $r$. This result explains why sparse adaptive rank allocation can reduce the effective hypothesis complexity while preserving input-dependent expressiveness. Extensive experiments on diverse natural language benchmarks demonstrate that BaRA consistently improves predictive performance, robustness, and uncertainty calibration compared to standard LoRA and existing Bayesian LoRA variants.

Open-ended scientific discovery with large language models (LLMs) increasingly operates as a long-horizon loop of hypothesis search and verification, where a reward signal guides which hypotheses to test next. A notable recent example is AutoDiscovery, which uses "Bayesian surprise" - the belief shift an LLM undergoes after observing evidence for a hypothesis - as both a discovery metric and a reward for search. We first observe that AutoDiscovery treats surprisal as a static quantity, while surprisal in human reasoning is non-stationary - it is defined relative to beliefs that evolve with experience, a prerequisite for continual scientific discovery. We address this mismatch with evidence-informed LLM beliefs: priors updated with evidence from previous hypotheses to compute non-stationary surprisal for new hypotheses. We compare in-context belief-updating mechanisms and find that embedding-based retrieval-augmented generation over prior discoveries best anticipates eventual posteriors, identifying 37.5% of static surprisals as spurious. We then modify search to avoid these spurious rewards and prioritize hypotheses that remain surprising under non-stationary beliefs. Concretely, we introduce two complementary changes to the original search procedure: belief-update filtering and diversity maximization. Across five discovery domains, our method increases accumulated non-stationary surprisal by 30.62% on average compared to the original search procedure, demonstrating that continual scientific discovery with LLMs requires not only better belief measurement but also search procedures that avoid redundancy and encourage diversity.

When does retention matter for memory-augmented LLM agents? We study this with TraceRetain, a lightweight framework for bounded external memory in frozen LLM agents that scores entries by interpretable features (success, age, access frequency, redundancy, specificity, similarity, downstream utility) and evicts the lowest-scoring ones at capacity. On clean ALFWorld with gpt-5-mini, external memory robustly improves over no memory across two seeds, but differences among bounded retention policies fall within Wilson 95% CIs: clean ALFWorld at T=100 to T=200 does not naturally exhibit the memory pollution retention is designed to address. Under a controlled noisy-write stress (75% synthetic distractors), unbounded memory and FIFO-K50 degrade on Precision@5 (20.2% to 12.4% and 15.8% to 3.8%) while TraceRetain-CEM is essentially unchanged (16.9% to 16.6%) and preserves 97/100 task success. The mechanism: unbounded memory has the highest mean similarity (0.87) but lowest precision, indicating failed distractors close to the query in embedding space. Held-out in-distribution evaluation shows memory-augmented policies solving 47 to 49 of 50 tasks vs. 39/50 for no memory. Bounded retention buys memory and step efficiency on saturated clean benchmarks at no task-success cost, and only differentiates from cache heuristics when streams contain noise.

A deep network's loss is invariant to continuous symmetries of its parameters: the logit shift, the ReLU rescaling, the LayerNorm scale, the per-head attention rotation. Adam's per-coordinate preconditioner drifts along each symmetry orbit, which pulls the trajectory off the symmetry quotient where the optimization lives and blurs the singular-learning rate the quotient makes readable. We build DDC, a Dead-Direction Conditioner that lifts a base optimizer into a $G$-equivariant one: it conditions the optimizer's state in the orbit decomposition of a $G$-invariant metric, so the trajectory stays a preconditioned gradient flow on the quotient $\bar\Theta = \Theta/G$. The construction carries four architectural gauges (cross-entropy shift, ReLU and SwiGLU rescaling, LayerNorm and RMSNorm scale, and a per-head $O(d_{\rm head})$ attention rotation matched to RoPE), proves exactly equivariant on an Adam base, and composes with a Muon base through a gauge-equivariant orthogonaliser. Respecting the symmetry changes both the minimum the optimizer reaches and what it leaves measurable there. On a language model trained past the point of fit, DDCAdam resists the over-training collapse AdamW falls into, holding a validation-train loss gap of 0.67 against 5.88, and reads the dead-direction rate in 32 of 65 layer-by-observable cells where AdamW reads it in 7. A vision transformer trained from scratch reaches lower validation loss (1.71 against 2.12) while compressing spare feed-forward capacity a matched AdamW leaves intact. On a Muon base, where the rotation gauge composes exactly, DDCMuon groks ten of eleven seeds at depth 24 that a plain Muon never reaches. Built into the optimizer, a network's gauge symmetry sharpens the minimum it finds and turns that minimum's geometry into something the trajectory can measure.

While existing data attribution methods can identify which training examples build specific mechanistic circuits, they cannot explain how training data shapes the behavioral decisions a model learns. We introduce Symbolic Mechanistic Data Attribution (SMDA), a framework that attributes training pairs to the interpretable symbolic policies governing model behavior. SMDA fits a closed-form Ridge regression over sparse autoencoder (SAE) features to model a behavior, then decomposes how each supervised fine-tuning (SFT) example shifts that policy through feature-activation ($\Delta X$) and output-probability ($\Delta Y$) pathways. We distill a symbolic policy for refusal in Llama-3.2-3B-Instruct and analyze 200 SFT pairs. Our analysis reveals (1)~the symbolic policy's coefficients expose systematic gaps in the base model's safety behavior, such as religious stereotyping; (2)~per-feature $\Delta X/\Delta Y$ decomposition mechanistically explains why harmful and harmless pairs exert qualitatively different influences on certain features; and (3)~individual pairs routinely exhibit cross-feature interference, allowing SMDA to identify pairs whose dominant effect falls on unintended features. Retraining without such pairs improved accuracy by up to 4.5 percentage points over full fine-tuning. These results show that combining mechanistic interpretability with data attribution yields a diagnostic tool both more fine-grained than black-box influence functions and more scalable than manual circuit analysis.

Latent reasoning models perform multi-step inference directly in hidden-state space, yet the structure of these latent reasoning trajectories remains poorly understood. We show that contrastive refinement signals between stronger and weaker reasoning trajectories exhibit a highly concentrated low-rank structure, while unconstrained latent updates remain sensitive to paraphrases, checkpoint choice, and trajectory perturbations. These observations suggest that latent reasoning trajectories contain stable invariant directions mixed with unstable instance-specific variation. We introduce Trajectory-Invariant Latent Refinement (TILR), a training-free intervention framework for identifying and manipulating stable reasoning directions in latent space. TILR first learns a low-rank invariant subspace from contrastive trajectory differences across inputs, then constrains latent interventions to this subspace while suppressing poorly aligned updates through an adaptive alignment gate. Across six reasoning benchmarks, we find that a small number of latent directions explain most variation between strong and weak reasoning trajectories. Interventions on these directions causally improve reasoning consistency and reduce trajectory instability under paraphrases and perturbations. TILR improves answer consistency under paraphrase by ~10% and reduces latent trajectory variance by up to $50\%$ while preserving reasoning accuracy. These results support a geometric view of latent reasoning in which transferable reasoning behavior emerges from stable low-dimensional structure within hidden-state trajectories.

Predicting tandem mass spectra (MS/MS) from molecular structures represents a central task in analytical chemistry with direct relevance to clinical metabolomics, systems biology, and adjacent disciplines. In this work, we revisit the problem through the lens of object detection on molecular graphs. Molecular fragmentation, a central step in MS/MS prediction, can be approximated as detecting a set of subgraphs (i.e., fragments) and their associated spectral contributions. Existing fragment-based models follow a two-stage paradigm – first generating candidate fragments and then scoring them – analogous to two-stage R-CNNs in computer vision. Towards higher accuracy and faster inference, we introduce GLACIER, a single-stage transformer-based fragment detection neural network for molecular graphs. This unified formulation eliminates the need for candidate enumeration, enabling scalable and globally consistent modeling of molecular fragmentation. GLACIER is faster and more accurate than existing state-of-the-art by a significant margin, achieving 70.0% and 69.7% Top-1 retrieval accuracy with and without contrastive finetuning on the MassSpecGym dataset (from the previous SOTA of 64.0%) and 52.5% and 38.5% respectively on the NIST'20 dataset (from 33.2%). Furthermore, GLACIER provides nearly 8-fold inference speedup over our prior two-stage model. Code is available at https://github.com/coleygroup/ms-pred

Learning-rate transfer can reduce the cost of training large language models: instead of sweeping learning rates at target scale, practitioners extrapolate from smaller runs. Existing approaches often assume that the optimal learning rate follows a log-linear scaling law in data scale and model size. We carefully examine and evaluate this scaling law. In our empirical study of GPT-2–style models from 22M to 707M parameters trained on 5B to 100B tokens, the optimal learning rate develops upward curvature at larger scales, leading to inaccurate extrapolation. We find that this curvature largely disappears when learning rates are replaced by effective learning rate (the step size in normalized weight space), and when data $D$ extrapolation is used instead of model size $N$ extrapolation. Next, we explain nonlinearity in scaling: weight-norm converges to equilibrium slower when optimal learning is small, requiring a larger step size to reduce the transient phase. Experiments with AdamH, which directly controls the effective learning rate, further support this explanation.

Developing controllers capable of completing a wide range of tasks in a natural and life-like manner is a key challenge in enabling practical applications of physics-based character animation. In this work, we introduce Generative Pretrained Controllers (GPC), which leverage tokenization and next-token modeling to create general-purpose, reusable generative controllers from large-scale motion datasets. Our framework utilizes end-to-end reinforcement learning to jointly optimize a "motion vocabulary", modeled via Finite Scalar Quantization (FSQ), along with a corresponding control policy that can map the discrete codes to physics-based controls. After the "codebook" has been learned, the underlying structure of this large vocabulary is modeled by training a GPT-style autoregressive transformer, leading to a powerful generative controller that generates controls for a physically simulated character by performing next-token prediction. Once the generative controller has been trained, we propose a suite of adaptation techniques for finetuning the controller for new downstream tasks. Our proposed framework greatly simplifies the training process compared to previous tokenized methods, and achieves a 99.98% success rate in reproducing a vast corpus of motion clips. The generative controller exhibits a variety of natural emergent behaviors, such as responsive behaviors to perturbations and recovery behaviors after falling. This results in highly robust general purpose controllers for a variety of downstream applications.

We study how the next-token prediction of an autoregressive Transformer language model changes under small perturbations of earlier input token embeddings. Motivated by operator learning and iterative solvers for differential equations, we investigate how the influence of one token on another decays with distance in a trained model. In multilevel methods for differential equations, such as domain decomposition, multigrid, and multilevel preconditioning, one often exploits a separation between strong local interactions and weaker but essential global interactions. The latter correspond to the long tail of the Green's function and are typically handled by a coarse-level operator. Inspired by this perspective, we compute an empirical, distance-resolved gradient profile of token dependencies using autograd. Experiments on trained Pythia models and Qwen2.5-0.5B show that, over the measured distance range, the median Jacobian sensitivity is much better described by a power-law-type decay than by an exponential alternative: the diagonal-normalized profile is well described by $$\overline G(r) \approx \gamma+\beta(r+1)^{-p}$$ with exponents $p \approx 0.7$–$0.9$ (typically $0.8$–$0.9$). This behavior appears on coherent text from Gutenberg and WikiText-103. Token-shuffling experiments show that the power-law profile persists even when syntax and prediction quality collapse, whereas randomly initialized models do not exhibit it. The slowly decaying long-range sensitivity thus appears to be a learned property of trained autoregressive Transformer operators. These findings suggest that hierarchical or coarse-level mechanisms in language models may be able to exploit the long-tailed sensitivity profiles.

Graph-based narrative extraction relies on a coherence function to score transitions between events, but the coherence metrics in current use are defined operationally and lack an information-theoretic foundation. We study the composite metric $C=\sqrt{A\cdot T}$, where $A$ is the angular similarity of document embeddings and $T=1-d_{\mathrm{JS}}$ is a topic proximity from the Jensen-Shannon distance of soft memberships, and give it an information-geometric reading together with an axiomatic characterization of the geometric-mean combinator. On the product manifold $\mathbb{S}^{d-1}\times\Delta^{K-1}$, the negative log-coherence decomposes additively into an angular and a topic cost. Because the Riemannian metric tensor induced by the Jensen-Shannon distance on the simplex is proportional to the Fisher information matrix, the topic component is locally consistent with the Fisher-Rao metric singled out by Chentsov's theorem. Within the compensability spectrum of combinators, the geometric mean is the unique one consistent with four natural axioms (a boundary/veto condition, symmetry, log-additivity, normalization), and the construction motivates a proper product metric $d_\times$. Experiments on four corpora, three embedding families, and three topic models are consistent with the framework: the Fisher identity holds ($R\ge0.99$), the geometric mean tracks $d_\times$ closely ($\rho=0.999$), and a downstream LLM-as-judge check finds it is not dominated by any alternative combinator or single-channel baseline. Sweeping the spectrum, the bottleneck-coherence gap between extracted and random storylines splits into a symmetric component, maximized at the geometric mean across five corpora, and a displacement term; a cross-modal image-narrative case study reproduces the effect. These results justify the composite coherence metric and articulate when the geometric mean is the natural choice.