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Petar Veličković

Publications and source records attributed to Petar Veličković.

At least 19 recordsLinked to original sources
arXiv2026

The Universal Classifier for Graph Learning

While foundation models have revolutionized natural language processing and computer vision by leveraging universal vocabularies, Graph Machine Learning (GML) remains fractured due to the absence of a unified feature and structural representation across diverse domains. Existing works claiming to be Graph Foundation Models (GFMs) are typically restricted to node-level predictions or require fixed feature dimensions, failing to provide a truly task-agnostic backbone for the full spectrum of graph learning applications. In this paper, we introduce the Universal Classifier (UC), which supports arbitrary feature and class cardinalities, unifying node-, edge-, and graph-level objectives under a single similarity-based classification objective. The UC reformulates all node-, edge-, and graph-level prediction tasks as maximizing similarity in the latent space: by lifting heterogeneous features and labels into 3D latent tensors, the model learns transferable features independent of specific input schemas. This architecture allows a single pre-trained model to generalize to node classification, node regression, and link prediction across unseen graphs with varying feature semantics. Experiments show strong zero-shot transfer performance across node-, link-, and graph-level tasks.

cs.LG↗
arXiv2026

How do LLMs Compute Verbal Confidence

Verbal confidence -- prompting LLMs to state their confidence as a number or category -- is widely used to extract uncertainty estimates from black-box models. However, how LLMs internally generate such scores remains unknown. We address two questions: first, when confidence is computed -- just-in-time when requested, or automatically during answer generation and cached for later retrieval; and second, what verbal confidence represents -- token log-probabilities, or a richer evaluation of answer quality? Focusing on Gemma 3 27B (across TriviaQA, BigMath, and MMLU), Qwen 2.5 7B, and the reasoning model Magistral Small 24B, we provide convergent evidence for cached retrieval. Activation steering, patching, noising, and swap experiments reveal that confidence representations emerge at answer-adjacent positions before appearing at the verbalization site. Attention blocking pinpoints the information flow: confidence is gathered from answer tokens, cached at the first post-answer position, then retrieved for output. Critically, linear probing and variance partitioning reveal that these cached representations explain substantial variance in verbal confidence beyond token log-probabilities, suggesting a richer answer-quality evaluation rather than a simple fluency readout. These findings demonstrate that verbal confidence reflects automatic, sophisticated self-evaluation -- not post-hoc reconstruction -- with implications for understanding metacognition in LLMs and improving calibration.

cs.CL↗
arXiv2026

Causal Evidence that Language Models use Confidence to Drive Behavior

Metacognition -- assessing the quality of one's own cognitive performance -- guides adaptive behavior across species. Substantial research demonstrates that confidence signals can be extracted from language model outputs, yet a fundamental question remains: do models actually use these signals to control behavior, such as deciding whether to answer or abstain? To investigate, we developed a four-phase paradigm. Phase~1 elicited baseline confidence estimates without an abstention option. Phase~2 revealed that LLMs apply an implicit threshold to internal confidence when deciding to abstain, with confidence effect sizes approximately an order of magnitude larger than alternative mechanisms. Phase~3 provided direct causal evidence through activation steering: boosting or suppressing confidence signals correspondingly decreased or increased abstention rates. Phase~4 extended this by systematically varying instructed thresholds, demonstrating that LLMs actively deploy confidence signals to implement abstention policies. Critically, beyond calibrated log-probability based confidence derived from the output distribution, verbal confidence independently predicted abstention across all models, despite being objectively less discriminatory of answer correctness. Activation decoding at the last pre-answer token further showed that both observable measures are lossy readouts of a richer internal representation. Together, these results suggest that abstention is not fully captured by the strength of evidence in the output distribution alone, but is better explained by the joint operation of a multidimensional internal confidence representation and threshold-based policies -- consistent with structured metacognitive control in LLMs, a capacity of growing importance as models transition to autonomous agents that must recognize their own uncertainty.

cs.LG↗
arXiv2026

Rotary Position Encodings for Graphs

We study the extent to which rotary position encodings (RoPE), a recent transformer position encoding algorithm broadly adopted in large language models (LLMs) and vision transformers (ViTs), can be applied to graph-structured data. We find that rotating tokens depending on the spectrum of the graph Laplacian efficiently injects structural information into the attention mechanism, boosting performance in synthetic and real-world graph learning tasks. This approach, coined _Wave-Induced Rotary Encodings_ (WIRE), enjoys intriguing theoretical properties: it recovers regular RoPE on grids, and depends asymptotically on the graph effective resistance. Unlike bias-based relative position encodings, WIRE is compatible with linear attention.

cs.LG↗
arXiv2026

The Illusion of Stochasticity in LLMs

In this work, we demonstrate that reliable stochastic sampling is a fundamental yet unfulfilled requirement for Large Language Models (LLMs) operating as agents. Agentic systems are frequently required to sample from distributions, often inferred from observed data, a process which needs to be emulated by the LLM. This leads to a distinct failure point: while standard RL agents rely on external sampling mechanisms, LLMs fail to map their internal probability estimates to their stochastic outputs. Through rigorous empirical analysis across multiple model families, model sizes, prompting styles, and distributions, we demonstrate the extent of this failure. Crucially, we show that while powerful frontier models can convert provided random seeds to target distributions, their ability to sample directly from specific distributions is fundamentally flawed.

cs.CL↗
arXiv2026

The Computational Basis of Confidence in Large Language Models

Reliable confidence -- the probability that a model's own answer is correct -- is essential for the trustworthy deployment of language models. Existing work has largely evaluated confidence by how well it predicts correctness and whether it is calibrated, leaving open a more fundamental question: what does the confidence signal itself represent? Answer logits may reflect a latent decision variable sufficient to compute normative confidence, or instead a heuristic preference signal that combines the available evidence in a non-Bayesian manner. We address this using statistical decision confidence (SDC), a normative framework from computational neuroscience. Treating the answer-logit difference (LD) as a candidate readout of the latent decision variable, we test the qualitative signatures predicted by SDC. Across three perceptual discrimination tasks and a memory-based decision task, spanning three multimodal non-reasoning models and one reasoning model, LD satisfied these signatures -- including the diagnostic correct/error folded-X pattern -- showing that, in these settings, answer logits behave as monotonic readouts of a latent decision variable rather than heuristic preference scores. In complex visual reasoning, LD continued to predict correctness beyond objective task difficulty, but the full geometric signatures of SDC were absent, illustrating the current boundary of the framework when explicit normative process models are unavailable. These results provide a computational account of confidence in multimodal language models, delineate when answer logits behave as readouts of a latent decision variable, and establish SDC as a unifying framework for studying confidence across biological and artificial intelligence.

cs.LG↗
arXiv2026

How LLMs Detect and Correct Their Own Errors: The Role of Internal Confidence Signals

Large language models can detect their own errors and sometimes correct them without external feedback, but the underlying mechanisms remain unknown. We investigate this through the lens of second-order models of confidence from decision neuroscience. In a first-order system, confidence derives from the generation signal itself and is therefore maximal for the chosen response, precluding error detection. Second-order models posit a partially independent evaluative signal that can disagree with the committed response, providing the basis for error detection. Kumaran et al. (2026) showed that LLMs cache a confidence representation at a token immediately following the answer (i.e. post-answer newline: PANL) -- that causally drives verbal confidence and dissociates from log-probabilities. Here we test whether this PANL signal extends beyond confidence to support error detection and self-correction. Here we test whether this signal supports error detection and self-correction, deriving predictions from the second-order framework. Using a verify-then-correct paradigm, we show that: (i) verbal confidence predicts error detection far beyond token log-probabilities, ruling out a first-order account; (ii) PANL activations predict error detection beyond verbal confidence itself; and (iii) PANL predicts which errors the model can correct -- where all behavioural signals fail. Causal interventions confirm that PANL signals rescue error detection behavior when answer information is corrupted. All findings replicate across models (Gemma 3 27B and Qwen 2.5 7B) and tasks (TriviaQA and MNLI). These results reveal that LLMs naturally implement a second-order confidence architecture whose internal evaluative signal encodes not only whether an answer is likely wrong but whether the model has the knowledge to fix it.

cs.LG↗
arXiv2026

Understanding Performance Gap Between Parallel and Sequential Sampling in Large Reasoning Models

Large Reasoning Models (LRMs) have shown remarkable performance on challenging questions, such as math and coding. However, to obtain a high quality solution, one may need to sample more than once. In principal, there are two sampling strategies that can be composed to form more complex processes: sequential sampling and parallel sampling. In this paper, we first compare these two approaches with rigor, and observe, aligned with previous works, that parallel sampling seems to outperform sequential sampling even though the latter should have more representation power. To understand the underline reasons, we make three hypothesis on the reason behind this behavior: (i) parallel sampling outperforms due to the aggregator operator; (ii) sequential sampling is harmed by needing to use longer contexts; (iii) sequential sampling leads to less exploration due to conditioning on previous answers. The empirical evidence on various model families and sizes (Qwen3, DeepSeek-R1 distilled models, Gemini 2.5) and question domains (math and coding) suggests that the aggregation and context length do not seem to be the main culprit behind the performance gap. In contrast, the lack of exploration seems to play a considerably larger role, and we argue that this is one main cause for the performance gap.

cs.CL↗
arXiv2026

Mining Generalizable Activation Functions

The choice of activation function is an active area of research, with different proposals aimed at improving optimization, while maintaining expressivity. Additionally, the activation function can significantly alter the implicit inductive bias of the architecture, controlling its non-linear behavior. In this paper, in line with previous work, we argue that evolutionary search provides a useful framework for finding new activation functions, while we also make two novel observations. The first is that modern pipelines, such as AlphaEvolve, which relies on frontier LLMs as a mutator operator, allows for a much wider and flexible search space; e.g., over all possible python functions within a certain FLOP budget, eliminating the need for manually constructed search spaces. In addition, these pipelines will be biased towards meaningful activation functions, given their ability to represent common knowledge, leading to a potentially more efficient search of the space. The second observation is that, through this framework, one can target not only performance improvements but also activation functions that encode particular inductive biases. This can be done by using performance on out-of-distribution data as a fitness function, reflecting the degree to which the architecture respects the inherent structure in the data in a manner independent of distribution shifts. We carry an empirical exploration of this proposal and show that relatively small scale synthetic datasets can be sufficient for AlphaEvolve to discover meaningful activations.

cs.LG↗
arXiv2026

Perplexity Cannot Always Tell Right from Wrong

Perplexity -- a function measuring a model's overall level of "surprise" when encountering a particular output -- has gained significant traction in recent years, both as a loss function and as a simple-to-compute metric of model quality. Prior studies have pointed out several limitations of perplexity, often from an empirical manner. Here we leverage recent results on Transformer continuity to show in a rigorous manner how perplexity may be an unsuitable metric for model selection. Specifically, we prove that, if there is any sequence that a compact decoder-only Transformer model predicts accurately and confidently -- a necessary pre-requisite for strong generalisation -- it must imply existence of another sequence with very low perplexity, but not predicted correctly by that same model. Further, by analytically studying iso-perplexity plots, we find that perplexity will not always select for the more accurate model -- rather, any increase in model confidence must be accompanied by a commensurate rise in accuracy for the new model to be selected.

cs.LG↗
arXiv2025

KNARsack: Teaching Neural Algorithmic Reasoners to Solve Pseudo-Polynomial Problems

Neural algorithmic reasoning (NAR) is a growing field that aims to embed algorithmic logic into neural networks by imitating classical algorithms. In this extended abstract, we detail our attempt to build a neural algorithmic reasoner that can solve Knapsack, a pseudo-polynomial problem bridging classical algorithms and combinatorial optimisation, but omitted in standard NAR benchmarks. Our neural algorithmic reasoner is designed to closely follow the two-phase pipeline for the Knapsack problem, which involves first constructing the dynamic programming table and then reconstructing the solution from it. The approach, which models intermediate states through dynamic programming supervision, achieves better generalization to larger problem instances than a direct-prediction baseline that attempts to select the optimal subset only from the problem inputs.

cs.AI↗
arXiv2025

Leveraging Classical Algorithms for Graph Neural Networks

Neural networks excel at processing unstructured data but often fail to generalise out-of-distribution, whereas classical algorithms guarantee correctness but lack flexibility. We explore whether pretraining Graph Neural Networks (GNNs) on classical algorithms can improve their performance on molecular property prediction tasks from the Open Graph Benchmark: ogbg-molhiv (HIV inhibition) and ogbg-molclintox (clinical toxicity). GNNs trained on 24 classical algorithms from the CLRS Algorithmic Reasoning Benchmark are used to initialise and freeze selected layers of a second GNN for molecular prediction. Compared to a randomly initialised baseline, the pretrained models achieve consistent wins or ties, with the Segments Intersect algorithm pretraining yielding a 6% absolute gain on ogbg-molhiv and Dijkstra pretraining achieving a 3% gain on ogbg-molclintox. These results demonstrate embedding classical algorithmic priors into GNNs provides useful inductive biases, boosting performance on complex, real-world graph data.

cs.LG↗
arXiv2025

Extracting alignment data in open models

In this work, we show that it is possible to extract significant amounts of alignment training data from a post-trained model -- useful to steer the model to improve certain capabilities such as long-context reasoning, safety, instruction following, and maths. While the majority of related work on memorisation has focused on measuring success of training data extraction through string matching, we argue that embedding models are better suited for our specific goals. Distances measured through a high quality embedding model can identify semantic similarities between strings that a different metric such as edit distance will struggle to capture. In fact, in our investigation, approximate string matching would have severely undercounted (by a conservative estimate of $10\times$) the amount of data that can be extracted due to trivial artifacts that deflate the metric. Interestingly, we find that models readily regurgitate training data that was used in post-training phases such as SFT or RL. We show that this data can be then used to train a base model, recovering a meaningful amount of the original performance. We believe our work exposes a possibly overlooked risk towards extracting alignment data. Finally, our work opens up an interesting discussion on the downstream effects of distillation practices: since models seem to be regurgitating aspects of their training set, distillation can therefore be thought of as indirectly training on the model's original dataset.

cs.AI↗
arXiv2025

NAR-*ICP: Neural Execution of Classical ICP-based Pointcloud Registration Algorithms

This study explores the intersection of neural networks and classical robotics algorithms through the Neural Algorithmic Reasoning (NAR) blueprint, enabling the training of neural networks to reason like classical robotics algorithms by learning to execute them. Algorithms are integral to robotics and safety-critical applications due to their predictable and consistent performance through logical and mathematical principles. In contrast, while neural networks are highly adaptable, handling complex, high-dimensional data and generalising across tasks, they often lack interpretability and transparency in their internal computations. To bridge the two, we propose a novel Graph Neural Network (GNN)-based framework, NAR-*ICP, that learns the intermediate computations of classical ICP-based registration algorithms, extending the CLRS Benchmark. We evaluate our approach across real-world and synthetic datasets, demonstrating its flexibility in handling complex inputs, and its potential to be used within larger learning pipelines. Our method achieves superior performance compared to the baselines, even surpassing the algorithms it was trained on, further demonstrating its ability to generalise beyond the capabilities of traditional algorithms.

cs.RO↗
arXiv2025

Why do LLMs attend to the first token?

Large Language Models (LLMs) tend to attend heavily to the first token in the sequence -- creating a so-called attention sink. Many works have studied this phenomenon in detail, proposing various ways to either leverage or alleviate it. Attention sinks have been connected to quantisation difficulties, security issues, and streaming attention. Yet, while many works have provided conditions in which they occur or not, a critical question remains shallowly answered: Why do LLMs learn such patterns and how are they being used? In this work, we argue theoretically and empirically that this mechanism provides a method for LLMs to avoid over-mixing, connecting this to existing lines of work that study mathematically how information propagates in Transformers. We conduct experiments to validate our theoretical intuitions and show how choices such as context length, depth, and data packing influence the sink behaviour. We hope that this study provides a new practical perspective on why attention sinks are useful in LLMs, leading to a better understanding of the attention patterns that form during training.

cs.CL↗
arXiv2025

Filter Equivariant Functions: A symmetric account of length-general extrapolation on lists

What should a function that extrapolates beyond known input/output examples look like? This is a tricky question to answer in general, as any function matching the outputs on those examples can in principle be a correct extrapolant. We argue that a "good" extrapolant should follow certain kinds of rules, and here we study a particularly appealing criterion for rule-following in list functions: that the function should behave predictably even when certain elements are removed. In functional programming, a standard way to express such removal operations is by using a filter function. Accordingly, our paper introduces a new semantic class of functions -- the filter equivariant functions. We show that this class contains interesting examples, prove some basic theorems about it, and relate it to the well-known class of map equivariant functions. We also present a geometric account of filter equivariants, showing how they correspond naturally to certain simplicial structures. Our highlight result is the amalgamation algorithm, which constructs any filter-equivariant function's output by first studying how it behaves on sublists of the input, in a way that extrapolates perfectly.

cs.PL↗
arXiv2025

Positional Attention: Expressivity and Learnability of Algorithmic Computation

There is a growing interest in the ability of neural networks to execute algorithmic tasks (e.g., arithmetic, summary statistics, and sorting). The goal of this work is to better understand the role of attention in Transformers for algorithmic execution. Its importance for algorithmic execution has been studied theoretically and empirically using parallel computational models. Notably, many parallel algorithms communicate between processors solely using positional information. Inspired by this observation, we investigate how Transformers can execute algorithms using positional attention, where attention weights depend exclusively on positional encodings. We prove that Transformers with positional attention (positional Transformers) maintain the same expressivity of parallel computational models, incurring a logarithmic depth cost relative to the input length. We analyze their in-distribution learnability and explore how parameter norms in positional attention affect sample complexity. Our results show that positional Transformers introduce a learning trade-off: while they exhibit better theoretical dependence on parameter norms, certain tasks may require more layers, which can, in turn, increase sample complexity. Finally, we empirically explore the out-of-distribution performance of positional Transformers and find that they perform well in tasks where their underlying algorithmic solution relies on positional information.

cs.LG↗
arXiv2025

Softmax is not Enough (for Sharp Size Generalisation)

A key property of reasoning systems is the ability to make sharp decisions on their input data. For contemporary AI systems, a key carrier of sharp behaviour is the softmax function, with its capability to perform differentiable query-key lookups. It is a common belief that the predictive power of networks leveraging softmax arises from "circuits" which sharply perform certain kinds of computations consistently across many diverse inputs. However, for these circuits to be robust, they would need to generalise well to arbitrary valid inputs. In this paper, we dispel this myth: even for tasks as simple as finding the maximum key, any learned circuitry must disperse as the number of items grows at test time. We attribute this to a fundamental limitation of the softmax function to robustly approximate sharp functions with increasing problem size, prove this phenomenon theoretically, and propose adaptive temperature as an ad-hoc technique for improving the sharpness of softmax at inference time.

cs.LG↗