Rajmohan Rajaraman, Ravi Sundaram, Amanuel Tesfayecs.CC cs.LG
What can a single layer of self-attention compute? We study head complexity: the minimum number of attention heads required to compute a function in a one-layer attention-only model. We establish an exact hierarchy under this measure: $k$ heads compute $k$-bit parity but cannot compute $(k+1)$-bit parity. The lower bound is unconditional in the two resources a transformer might otherwise exploit; it holds at unbounded embedding dimension and unbounded numerical precision. The proof rests on an alternating-sum obstruction: after clearing the softmax denominators, every monomial in the resulting decision polynomial omits at least one of the $k+1$ input bits, forcing its correlation with parity to vanish. The same obstruction yields lower bounds for related tasks, including the well-studied multi-hop induction-head task. We also establish compactness bounds for embedding dimension and numerical precision. Specifically, a compactness theorem shows that any function computable at all can be computed with embedding dimension and precision bounded by the discrete data of the task, namely, head count, alphabet size, and length. Thus, potentially unbounded dimension or precision provably cannot substitute for heads. Finally, we derive nearly matching universal bounds for general binary functions: $2^n$ heads suffice to compute every $n$-bit binary function, with one head per monomial in its multilinear expansion, while a counting argument shows almost all such functions require $Ω(2^n/n^2)$ heads. This lower bound matches the upper bound to within a $\operatorname{poly}(n)$ factor, even when dimension and precision are unbounded. Together, these results characterize head requirements for Boolean computation in this model.
Ahmed Nebli, Hadi Saadatdoorabi, Christopher Keibel +1cs.LG quant-ph
Sequence models are conventionally distinguished by their backbone, the mechanism that routes information across positions, such as attention or recurrence. This paper varies a choice that is prior to the backbone and shared by nearly all current models: the \emph{substrate}, the number system in which the hidden state is represented together with the form of the map from state to prediction. The prevailing substrate is a real-valued state with an affine--softmax readout; we study a complex-valued alternative drawn from the mathematics of quantum theory, in which information is carried by the phases of the state and scores are quadratic Born forms. Prior work proved an idealized version of this substrate representationally stronger than any real model with a linear readout; we ask whether it also trains faster. Relaxing the two properties that block deployment, exact unitarity and the Born vocabulary readout, we instantiate it in the Mamba state-space model and an attention-based Transformer. At 253M parameters, matched to within $0.02\%$ and trained under one fixed protocol on three byte-level corpora, the complex models reach every measured validation loss in approximately one third (state-space) and one half (attention) of the optimization steps of their real counterparts. The two backbones then diverge. Once the learning-rate warmup ends, the state-space advantage continues to widen, from $0.321$ to $0.354$ bits per character on OpenWebText and from $0.368$ to $0.396$ on FineWeb, which an artifact of the warmup ramp would not do; the attention advantage instead decays toward zero on every corpus, and is therefore an effect of early training.
Srinivasan Arunachalam, Arkopal Dutt, Hari Krovi +1quant-ph cs.AI cs.CC
Modern large language models - transformers and diffusion language models - are built around two canonical algorithmic tasks: prediction and generation. We prove unconditional separations between low-depth quantum computation and the corresponding bounded-resource classical language-model architectures in both regimes. Concretely, we exhibit the following: 1. Distributional separation. We give a distribution that is sampleable by $\textsf{QNC}^0$ circuits (i.e., a family of constant-depth quantum circuits consisting of bounded fan-in gates) that no constant-round diffusion language model ($\textsf{DLM}$) with shallow scheduling and denoising can sample within constant distance, even when allowed sublinear chain-of-thought and output-token revision/remasking events, the very features modern $\textsf{DLM}$s rely on. 2. Functional separation. We exhibit a function computable in $\land \circ \textsf{QNC}^0[\log\log n]$ (i.e., a family of O$(\log\log n)$-depth $\textsf{QNC}^0$ circuits, where $n$ is the input length, followed by a single classical $\mathsf{AND}$ gate) such that any constant-depth decoder-only transformer computing the function must be large: it would have to have width $n^{Ω(1)}$. Together, our work initiates the study of quantum advantage in the era of large language models.
Dense pretrained transformers do not naturally expose interpretable units for circuit extraction. Existing approaches obtain such units by learning auxiliary sparse representations or training sparse models, incurring substantial additional computation while potentially introducing a fidelity gap between the representation being analyzed and the original pretrained model. We propose Sparse Weight Decomposition (SWD), which reparameterizes pretrained linear projections by factorizing each weight matrix into two sparse factors whose shared intermediate coordinates serve as individually addressable circuit units. Without training a separate replacement network, this parametric representation supports the same scoring, selection, and ablation circuit extraction workflow used for methods that learn sparse features. Across single-matrix replacements, SWD matches the held-out fidelity achieved by Transcoder and other strong baselines while using less than 1% of the data that those baselines use to train their replacements. For matched replacement fidelity, SWD reaches the same circuit sufficiency and necessity targets with fewer active read/write edges and selected units across tasks on GPT-2, Qwen2.5, and Qwen3.5-27B. We further show that SWD remains effective for full-model replacement of all attention and MLP weight matrices after fine-tuning the nonzero factor values. Finally, SWD also features a zero-data variant, allowing broader use of mechanistic interpretability analysis (e.g., per-step analysis).
We study the problem of learning multi-head softmax attention from black-box input-output access. The learner may query arbitrary real-valued token sequences and observe only the scalar output at the final token. Recent work gives an algorithm using $O(d^2)$ value queries to recover the single-head parameters $(W,v)$. For multiple heads, the same work establishes identifiability under the assumption that the heads occupy pairwise orthogonal subspaces. Applying the single-head recovery algorithm separately to the heads additionally requires bases for these subspaces to be known. We recover a canonical representation by merging heads with the same $W_h$, summing their corresponding $v_h$, and discarding a merged head when this sum is zero, without these subspace assumptions. By varying the number of copies of a token, our algorithm obtains samples of a rational function whose interpolation separates the canonical heads. Additional queries formed by adding selected token vectors then match the same head across different queries. When the oracle outputs and all subsequent computations are exact, the learner chooses its query vectors at random and recovers the canonical pairs $\{(W_h,v_h):h\in[H]\}$ up to permutation with probability one. When $H$ is known, it uses exactly $4Hd^2-2H+1$ value queries of maximum length $2H+1$. If only a known upper bound $H_0$ is available, the algorithm uses $4H_0d^2-2H_0+1$ value queries of maximum length $2H_0+1$. For approximate oracle outputs, we give conditions under which the parameter error is at most a model- and query-dependent constant multiple of the output error. Finally, we extend our result to a one-layer Transformer with multi-head attention followed by a bias-free ReLU feed-forward network. Under additional conditions, we recover a functionally equivalent Transformer without relying on a separate algorithm for learning the feed-forward network.
Transformer models are most often understood through what they do: their benchmark performance, generation quality, or behavior on downstream tasks. Yet frozen transformer input-embedding spaces may also be examined through their responses to a controlled deterministic probe before contextual computation or task-specific adaptation. Guided by this response-based view, we introduce \emph{ChaosProbe}, a deterministic neurochaos-inspired method for constructing response-based fingerprints of frozen transformer input-embedding spaces. For each prompt-level embedding matrix, ChaosProbe applies a chaotic trajectory-based transformation and summarizes its Firing Rate and Entropy channel responses with complementary representation-level measures, producing a fixed-length signature for each model. In a bounded proof-of-concept study of $80$ neutral prompts and four pretrained models---GPT-2, DistilGPT2, BERT-base-uncased, and RoBERTa-base---Pearson correlation, Spearman correlation, and cosine similarity each recover all four same-family nearest-neighbor assignments and both expected mutual family pairs. Euclidean distance recovers three of the four assignments and one of the two mutual family pairs. Paired bootstrap resampling supports the stability of the Pearson and Spearman pairings over the observed prompt set, and signature-validity checks show that constant or collapsed responses do not dominate the reported fingerprints. These results provide a cohort-dependent proof of concept that deterministic neurochaotic response signatures can expose broad structure among frozen transformer input-embedding spaces.
Robin Kim, Colin Samplawski, Benjamin M. Marlincs.CV
Detection transformer models, including DETR and its extensions, learn to output a set of object-level embeddings that can be simultaneously decoded into 2D bounding boxes and class distributions. In this paper, we investigate what pre-trained 2D detection transformers understand about the 3D properties of objects. Specifically, we investigate the extent to which properties including the depth of objects from the camera and the 3D location of objects relative to the camera can be recovered from object-level embeddings using linear and non-linear probes. Across a range of detection transformer models, our results show a surprisingly strong and previously unknown ability of 2D DETR models to represent useful information about the 3D properties of objects, despite the complete lack of 3D supervision during model pre-training.
We study transcript management for fixed, finite-precision causal Transformers. A transcript is partitioned into channels of bounded blocks. Each transition consults a fixed visible suffix and may append one block, leaving the model, weights, and token protocol unchanged. The operation $P_c:=\PopContext(c)$ deletes the newest block on channel $c$ and exposes its predecessor. We model the layer by the Transcript-Managed Transducer $\TMTn{k}$: one finite controller, $k$ channels, and per-round actions from stay, push, and pop under a caller-driven status map. Fixed visible windows encode as finite symbols. The pop-free Restricted Transcript-Managed Transducer $\RTMTn{k}$ is the standard append-only layer and, for every fixed $k$, realizes exactly the deterministic finite-state transductions. The same holds for every fixed finite agent population under a monotone protocol that appends, routes, and copies visible blocks. Admitting $\{P_c\}_{c=1}^k$ restores pop. Newest-first, a pop-enabled channel is a stack; compiling to the Hopcroft--Ullman presentation transfers the classical hierarchy: $\DCFL$ for $k=1$ and $\RE$ for every $k\ge2$. Orchestrated one-channel agents match one controller with $k$ channels, so two pop-enabled transcripts---in one agent or two---suffice for universality. Simulation costs and invariance to fixed block size and visible radius are stated. The bounds fix precision, alphabets, blocks, visibility, controller state, and population; growing exact context, hidden-block access, writable stores, and unbounded \textbf{Spawn} add further state.
Task arithmetic, sequential fine-tuning, activation steering, and first-order random search all operate through relatively small perturbations around an already trained checkpoint, and they rely on different local approximations: individual perturbations should be first-order predictable, task updates should compose with controlled interference, useful tangent structure should be stable and possible to estimate, and weight edits should have counterparts in representation space. We measure 8 such properties with the same harness around a multitask LoRA operating point, on 9 transformers (82M-7B), with a prospectively registered property list, thresholds, and test split. We find a shared one-direction validity window up to the tested scale $10^{-2}$, but no universal radius for pairwise composition or update ordering. Along individual directions, changes of the probe loss remain first-order predictable throughout the grid: a perturbation's effect on the loss is essentially its projection onto the gradient, which is also what makes local random search work. Pairwise structure, however, proves to be far more fragile: on over a third of the measured (model, task pair) combinations, two-update order sensitivity sets in strictly inside that window; task-gradient subspaces rotate within tens of steps; additivity under our fixed activation probe fails at full task-vector scale on several models, including both held-out 7B models; and no model median passes the registered global mean-vector weight-to-steering correspondence bar. For two sequential task-gradient steps, the leading order-dependent term is the Lie bracket $H_B\textbf{g}_A-H_A\textbf{g}_B$; its normalized prediction $c(η)=ηκ+O(η^2)$ tracks the measured defect at median ratio 1.002, while the onset scale $η^\dagger\approx0.10/κ$ spans three orders of magnitude across models and task pairs.
Large language models (LLMs) store factual knowledge in their parameters. While recent work has shown that this knowledge resides in MLP layers, existing constructive and mechanistic interpretability models of fact-storage in LLMs fail to explain the surprising empirical phenomenon that they store facts at an information-theoretically optimal rate. In this work, we develop a theoretical account of this phenomenon. We develop the first Transformer-compatible fact-storing MLP closed-form construction that satisfies the following three properties empirically observed in LLMs: it (i) attains optimal fact storage scaling, (ii) handles arbitrary input/output geometries, and (iii) works inside Transformers. Key to our work is to analyze the decoding margin of MLPs, whereas prior work only studies MLP fact storage. Under isotropic embeddings, our construction achieves information-theoretically optimal storage capacity scaling and requires $10$-$104\times$ fewer parameters at matched fact count than prior constructions. For arbitrary key and value embeddings, we show that our construction attains the same storage capacity scaling, up to penalization factors depending on the embedding geometries. Moreover, we demonstrate that our constructed MLPs can be used within Transformer blocks for factual recall tasks at optimal capacity scaling, requiring $15$-$63\times$ fewer parameters at matched fact count than prior constructions. Finally, as a proof-of-concept, we show that fact-storing MLPs enable modular fact editing by swapping a Transformer's MLP with a new one.
Many neural networks operations have a multiplicative nature rather than additive: halving or doubling a norm are analogous relatively but require unequal optimization distances when taking linear steps. Adaptive optimizers such as Adam normalize updates per coordinate, but update steps remain additive; weights with very different magnitudes receive similarly sized absolute changes, producing very different relative perturbations. We introduce \textbf{\method} (\textbf{\methodshort}), a weight reparameterization for neural networks that combines a sign-aware symmetric-exponential pathway with an identity-like linear pathway. The symmetric-exponential pathway is near-linear for small raw weights but increasingly curved at larger magnitudes. Additive updates in logarithmic space map to magnitude-proportional changes in effective weight space. The linear pathway provides a direct route through the transform that we hypothesize stabilizes optimization, while learnable scale, curvature, and offset parameters control balance between pathways and the curvature of the exponential pathway. These components create a curved parameter-space geometry that empirically improves speed of loss descent over standard linear parameterization. We also identify a useful \emph{mismatched initialization}: raw weights are chosen so a symmetric version of the transform matches Xavier statistics, but training uses an asymmetric forward transform that leaves positive weights at full strength while making negative weights smaller in magnitude; in small-model ablations, this improves early optimization and may act as a form of symmetry breaking. We train transformers on OpenWebText over nine width$\times$depth configurations, \methodshort reaches matched validation loss in 1.32--1.49$\times$ fewer training steps, with the largest widths seeing the biggest gains.
Many machine learning models are defined for inputs of different sizes, such as point clouds containing different numbers of points, sequences of tokens of different lengths, and graphs on different numbers of nodes. Such models are trained on finitely-many examples of necessarily limited sizes. How well do these models generalize from inputs of small size to larger inputs of size not seen during training? Furthermore, evaluating such models on large inputs is often expensive. How can we sketch large inputs to obtain smaller ones on which the model takes similar values? At the heart of both questions is the need to compare inputs of different sizes and to approximate large inputs by small ones. We present a unified approach to address these questions by using random sampling maps to compare inputs of different sizes. The sampling maps we consider are generalizations of sampling with replacement, random binning, and species sampling. We characterize the application domains in which each type of sampling is appropriate in terms of the symmetries and relations between problem instances of different sizes in the domain. Our framework yields explicit generalization and sketching rates for function classes continuous with respect to a chosen notion of sampling, encompassing large families of functions defined on sequences, graphs, and tensors of different sizes. Specific examples include moment polynomials on measures, homomorphism densities and numbers of graphs, permutation-invariant transformers, and graph neural networks.
Rotary Position Embeddings (RoPE) provide transformers with a fixed grid of positional frequencies, yet trained models use these frequencies highly non-uniformly. We study what determines this frequency usage and propose a data-centered explanation: RoPE frequencies are selected to match the relative-distance structure of the training data. Viewing each frequency as a positional lens, we formalize a field-resolution tradeoff and show that, for a data-induced dependency profile of width $W$, the optimal frequency scales as $1/W$. This frequency-matching principle explains controlled observations on synthetic and text-based data, and suggests that the mid-low frequency bands observed in language models arise from the multi-scale dependency structure of natural language. We further connect frequency selection to position-interpolation-based length generalization: scaling frequencies down expands the effective field while reducing resolution. This helps when longer-context dependencies are approximate dilations of those seen during training, but can fail when relevant dependencies do not scale with context length. Empirically, we show that natural language exhibits approximate self-similarity across positional scales, explaining why test-time frequency scaling can support long-context generalization. Overall, our results identify a data-driven mechanism behind emergent RoPE frequency usage and show that long-context generalization depends on two forms of scale matching: between learned frequencies and training-time dependencies, and between frequency scaling and how those dependencies extend to longer contexts.
We study layered models, including feedforward networks, ResNets, and transformers, by limiting each layer to a width of $d = 3$, i.e., $\mathbb{R}^3$ as representation space. This allows us to track how a neural network changes low-dimensional topological invariants through its layers. Just about any topological structure may be simplified or even trivialized by simply increasing dimension; e.g., any knot is equivalent to an unknot in $\mathbb{R}^4$. By restricting to $\mathbb{R}^3$, we not only isolate the effects of activation and depth from that of width, we work in a space that lends itself to easy visualization. We focus on linking number here, deferring other invariants like link groups, Milnor's $\barμ$-invariants, knot types, ambient cobordisms, to a sequel. We provide full proofs and empirical experiments to justify the following insights: When measured by their power to effect changes in linking numbers, the layer-skipping feature in ResNets is as powerful as the attention mechanism in transformers; both ResNets and transformers are strictly more powerful than feedforward neural networks with monotonic activations, which are in turn more powerful than invertible and flow-based models; but replacing monotonic activation with a nonmonotonic one elevates a feedforward network into the same expressivity class as ResNets and transformers. These results suggest that low-dimensional topology can be a useful tool to guide designs of AI architectures. We also generalize our results from $d = 3$ to arbitrary $d > 3$.
Training dynamics is central to understanding neural networks, yet its theoretical analysis remains difficult even for simple architectures and becomes substantially more challenging for general modern architectures. In this paper, we propose a convergence framework for analyzing gradient descent (GD) dynamics under a broad family of neural network architectures and datasets beyond the neural tangent kernel (NTK) regime. The framework is formulated at the level of network blocks and covers architectures including pre-normalized multi-layer transformers. More precisely, under mild assumptions, we prove that for almost all initializations, GD with regular learning rates converges to the neighbourhood of a stationary point. This is mainly proved by establishing an iterate-dependent PL-type inequality through analyticity and measure-zero arguments, and by proving Lipschitz smoothness along the GD trajectory through polynomial generalized smoothness and a local relaxed dissipative condition. We further interpret the theorem under Xavier initialization and practical architectural scaling, showing that the learning rate scale depends on the depth and effective bottleneck dimensions rather than the largest width. Finally, we derive structural nondegeneracy implications for residual connections and function composition, and provide a generic characterization of global minimizers within our framework.
Transformers achieve strong performance, but their internal computations remain opaque. We view each Transformer layer as a dynamic graph whose nodes are token representations and per-head attention outputs, with Multi-Head Attention (ATT) and MLP as module boundaries. On this graph we use LIG (Layer-wise Integrated Gradients), which applies set-to-set Integrated Gradients (IG) at nonlinear module boundaries. Set-to-set IG applies IG to a map from a set of input token representations to a set of output representations, evaluating token-to-token contributions, which is not standard in prior IG applications. This extends IG from the usual scalar-objective setting to set-to-set maps via an L2 scalarization, and composes within-layer contributions in the spirit of Layer-wise Relevance Propagation (LRP), with IG completeness playing the role of LRP-style conservation at each boundary. We use LIG to analyze (i) the agreement between module-wise composition and layer-whole attribution under an L2 criterion, and (ii) within-layer information flow by tracing separated ATT and MLP contributions. On BERT-base and PTB, configurations that best preserved within-layer consistency used the target token's embedding as the ATT baseline and either the ATT output at a=0 or Zero as the MLP baseline. We therefore present LIG as a diagnostic XAI tool at module-boundary granularity, without model-specific retraining or per-operation interpreter design. Code is available at https://github.com/eightsuzuki/layer-wise-integrated-gradients.
Tobias Jan Wieczorek, Leon de Andrade, Thomas Möllenhoff +1cs.LG cs.AI
Modern deep learning models remain notoriously prone to overconfidence, limiting their reliability in high-stakes applications. Bayesian methods aim to counter this by learning a distribution over model parameters, and recent advances now make this feasible for large-scale architectures at costs comparable to AdamW. However, a challenge remains at test time: predictions must be averaged across many forward passes with weights sampled from the posterior, which is prohibitively expensive. Variance propagation offers an efficient alternative, computing layer-wise analytical approximations of uncertainty in a single forward pass. While such techniques are effective for MLPs, their extension to modern architectures remains challenging, due to increased depth and diversity of layer types. To fill this gap, we propose Calibrated Variance Propagation (CVP), which introduces a new propagation method for normalization layers, combines it with recent techniques for handling activation functions, and absorbs residual error through a light calibration step. CVP yields comparably accurate uncertainty estimates to MC sampling across transformers and CNNs, at a fraction of the cost. Against prior variance propagation work, CVP improves coverage at $0.5\%$ risk from $8.2\%$ to $14.6\%$ with BEiT-3 on Visual Reasoning (NLVR2) and from $2.6\%$ to $10.8\%$ with ViLT on VQAv2, with gains extending to convolutional architectures.
Combining a task LoRA adapter with a domain LoRA adapter into a single unified model is a practical yet largely unexplored challenge. Existing methods treat both adapters as symmetric peers, applying uniform weights across all layers. We argue that task and domain adapters exhibit a consistent depth-dependent asymmetry across transformer architectures. Domain dominance increases with layer depth, while shallower layers retain stronger task-relevant signals. Motivated by this observation, we propose $\textbf{TaDA}$ ($\textbf{Ta}$sk-$\textbf{D}$omain LoR$\textbf{A}$ Merging), a training-free algorithm that exploits this structure through calibrated probe-guided per-layer gating and per-component subspace-aware merging. The gating assigns individual weights per layer and projection type using a probe signal proved invariant to adapter weight magnitude. The merging discards conflicting singular directions before combining the remaining components. $\textbf{TaDA}$ produces a standard rank-$r$ LoRA adapter with zero inference overhead. On six scientific QA benchmarks with Llama-2-7B, TaDA achieves an average accuracy of 0.452, outperforming DARE-TIES by +3.6 percentage points and obtaining the best result on all six benchmarks. On six image classification benchmarks with ViT-L/16, TaDA reaches 85.9\% average accuracy, improving over the strongest merging baseline while leading in three of the six individual benchmarks.
Sparsifying transformers remains a fundamental challenge, as standard optimizers fail to simultaneously encourage sparsity and maintain training stability. Effective adaptive optimizers exhibit an implicit $L_{\infty}$ bias favoring stability, yet, sparsity requires an $L_1$ bias. To integrate sparsity, we propose a composition of optimizer steps, which we cast as non-commutative operators to analyze and combine their optimization geometry in a principled way. This yields HORST (Hyperbolic Operator for Robust Sparse Training), a modular optimizer that inherits stability from adaptive methods while inducing $L_1$ sparsity bias through a hyperbolic mirror map. Our experiments demonstrate its utility for sparse training of transformers on both vision and language tasks. HORST consistently and significantly outperforms AdamW baselines across all sparsity levels, with large gains at higher sparsity.
Weight matrices in deep networks exhibit geometric continuity -- principal singular vectors of adjacent layers point in similar directions. While this property has been widely observed, its origin remains unexplained. Through experiments on toy MLPs and small transformers, we identify two mechanisms: residual connections create cross-layer gradient coherence that aligns weight updates across layers, and symmetry-breaking nonlinearities constrain all layers to a shared coordinate frame, preventing the rotation drift that would otherwise destabilize weight structure. Crucially, a nonlinear but rotation-preserving activation fails to retain continuity, isolating symmetry breaking -- not nonlinearity itself -- as the active ingredient. Activation and normalization play distinct roles: activation concentrates continuity in the leading singular direction, while normalization distributes it across multiple directions. In transformers, continuity is projection-specific: Q, K, Gate, and Up (which read from the residual stream) develop input-space ($\mathbf{v}_1$) continuity; O and Down (which write to it) develop output-space ($\mathbf{u}_1$) continuity; V alone, lacking an adjacent nonlinearity, develops only low continuity.
These lecture notes provide an introduction to the verification of neural networks from a theoretical perspective. We discuss feed-forward neural networks, recurrent neural networks, attention mechanisms, and transformers, together with specification languages and algorithmic verification techniques.