arXiv subjects

Quanquan Gu

Publications and source records attributed to Quanquan Gu.

At least 19 recordsLinked to original sources

arXiv2026

Fast Weight Attention for Continual Learning

Recurrent fast-weight memories and selective state-space models compress an expanding context into a fixed-size recurrent state, making the state transition an online learning rule. We study this rule under read-after-write autoregressive semantics. For the prefix-prediction objective considered here, the local fast-memory example revealed at step $t$ is the prefix-aligned pair $(\mathbf{x}_t,\mathbf{y}_t)=(\phi(\mathbf{k}_{t-1}),\mathbf{v}_t)$. The common same-step association $(\phi(\mathbf{k}_t),\mathbf{v}_t)$ remains causal, but optimizes a different internal objective. We derive normalized first-order updates for squared-error regression and negative inner-product objectives. The regression family comprises Falcon-1 (a scalar NLMS update), Falcon-2 (its per-column extension), and Falcon-3 (a sliding-window mini-batch update); Falcon-1A/Falcon-2A/Falcon-3A are the corresponding inner-product variants. We provide recurrent, masked-parallel, and chunk-parallel forms, together with numerically stable positive-decay renormalization. Representative variants remain competitive in language modeling and improve length extrapolation on variable-digit addition. This framework separates temporal alignment, plasticity, forgetting, and bounded rehearsal in recurrent sequence models.

cs.LG↗

arXiv2026

Breaking the Total Variance Barrier: Sharp Sample Complexity for Linear Heteroscedastic Bandits with Fixed Action Set

Recent years have witnessed increasing interests in tackling heteroscedastic noise in bandits and reinforcement learning. In these works, the cumulative variance of the noise $\Lambda = \sum_{t=1}^T \sigma_t^2$, where $\sigma_t^2$ is the variance of the noise at round $t$, is used to characterize the statistical complexity of the problem, yielding \emph{simple regret} bounds of order $\tilde{\cal{O}}(d \sqrt{\Lambda / T^2})$ for $d$-dimensional linear bandits with heteroscedastic noise. However, with a closer look, $\Lambda$ remains the same order even if the noise is close to zero at half of the rounds, which indicates that the $\Lambda$-dependence is not optimal. In this paper, we revisit the stochastic linear bandit problem with heteroscedastic noise, where the action set is prefixed throughout the learning process. We propose a novel variance-adaptive algorithm \texttt{VAEE} (Variance-Aware Exploration with Elimination) for large action set, which actively explores actions that maximizes the information gain among a candidate set of actions that are not eliminated. With the active-exploration strategy, we show that \texttt{VAEE} achieves a \emph{simple regret} with a nearly \emph{harmonic-mean} dependent rate. For finitely many actions, we propose a variance-aware variant of G-optimal design based exploration, which achieves a simple regret with sharper dependence on $d$. We also establish a nearly matching lower bound for the fixed action set setting indicating that \emph{harmonic-mean} dependent rate is unavoidable. To the best of our knowledge, this is the first work that breaks the $\sqrt{\Lambda}$ barrier for stochastic linear bandits with heteroscedastic noise.

cs.LG↗

arXiv2026

Multi-Mask Diffusion Language Models for Few-Step Generation

Masked diffusion models (MDMs) are a promising family of language generators, but achieving high-quality few-step generation remains challenging. In MDMs, all forward trajectories collapse to a single fully masked state, leaving no terminal entropy for consistency-style few-step generation. While recent few-step alternatives based on uniform-state diffusion avoid this degeneracy, it becomes harder to distinguish clean tokens from noise than MDMs, which usually harms modeling quality and training efficiency. In this work, we propose a multi-mask diffusion model (MultiMDM) that preserves the masking structure towards few-step generation. In the forward process, each clean token is first pushed towards a designated mask and then gradually mixes over the mask set. As a result, the backward process has a drafting capability by predicting a designated mask before refining to a clean token. We derive a closed-form ELBO training objective for MultiMDM that supports continual training from pretrained MDMs. In addition, we formulate a purely discrete-state consistency distillation scheme, with a shared-Gumbel coupling to reduce pathwise entropy. Experiments on pretraining and distillation show that MultiMDM provides an effective foundation for principled few-step generation.

cs.CL↗

arXiv2026

DeepLoop: Depth Scaling for Looped Transformers

Looped Transformers scale sequential computation by applying a compact stack of physical blocks for multiple rounds, increasing unrolled depth without increasing stored parameters. This reuse changes the residual-scaling problem: in an untied Transformer, each residual branch receives and applies its own parameter update, whereas in a looped Transformer one shared update aggregates gradients from repeated visits and is read back by those same visits in the next linearized forward pass. We formalize this tied-depth effect through a first-order perturbation bound controlled by a visit-alignment coefficient $\kappa_R$. The bound recovers the DeepNorm exponent when visits decorrelate, but in the conservative aligned regime it requires the exponent to increase from $1/4$ to $1/2$ as loop count grows at fixed physical depth. The resulting method, \textbf{DeepLoop}, keeps the Post-LN DeepNorm architecture and sets $\alpha=(2N)^{1/2}$ and $\beta=(8N)^{-1/2}$ for unrolled depth $N$. On GPT-style looped language models at GPT-2 small and GPT-2 medium scale, DeepLoop is neutral when no physical block is revisited and improves validation loss and downstream accuracy once recurrent depth is activated. These results show that stable recurrent depth requires residual scaling rules that account for parameter visits, not only nominal layer count.

cs.LG↗

arXiv2026

Online KL-Regularized Reinforcement Learning with Function Approximation under Misspecification

We study KL-regularized contextual bandits and episodic reinforcement learning (RL) under general function approximation with model misspecification. Existing guarantees rely on realizability and therefore do not extend to misspecified models, where classical regret bounds may fail. This work introduces KL misspecification formulations for contextual bandits and episodic RL and analyzes regression-based algorithms with Gibbs policy updates. High-probability KL-regret guarantees with explicit misspecification terms are established, recovering the standard realizable KL-regularized setting as a special case.

cs.LG↗

arXiv2026

Self-Distilled Policy Gradient

On-policy self-distillation, where a language model conditions on privileged context to supervise its own generations, is a promising source of dense supervision for sparse-reward reinforcement learning. Actually, it can be instantiated as an auxiliary full-vocabulary student-to-teacher reverse Kullback-Leibler divergence loss. We therefore propose SDPG, a self-distilled policy-gradient framework that combines group-relative verifier advantages with normalized standard deviation, exact full-vocabulary on-policy self-distillation, as well as reference-policy KL regularization. Empirically, SDPG improves stability and performance over RLVR and self-distillation baselines. The code is available at https://github.com/lauyikfung/SDPG.

cs.LG↗

arXiv2026

Unlocking Feature Learning in Gated Delta Networks at Scale

Training and scaling Large Language Models demand enormous computational resources, motivating both efficient sub-quadratic architectures and principled hyperparameter tuning methods. While the Maximal Update Parametrization ($\mu$P) has enabled zero-shot hyperparameter transfer for standard Transformers, its extension to linear models, particularly those with structured state transitions and complicated architectures, remains largely unexplored. By rigorously propagating coordinate-size estimates through the forward pass, gating mechanisms, and recurrent state dynamics, we derive the scaling rules for Gated Delta Network. Experiments on language-model pre-training confirm that our configurations enable stable learning-rate transfer across model widths under both AdamW and SGD, whereas standard parametrization fails to transfer, validating the correctness and practical utility of our analysis.

cs.LG↗

arXiv2026

Fast Rates for Offline Contextual Bandits with Forward-KL Regularization under Single-Policy Concentrability

\emph{Kullback-Leibler} (KL) regularization is ubiquitous in reinforcement learning algorithms in the form of \emph{reverse} or \emph{forward} KL. Recent studies have demonstrated $\epsilon^{-1}$-type fast rates for decision making under reverse KL regularization, in contrast to the standard $\epsilon^{-2}$-type sample complexity. However, for forward-KL-regularized objectives, existing statistical analyses are either not applicable or result in $\tilde{O}(\epsilon^{-2})$ slow rates. We take the first step towards addressing this problem via a streamlined analysis of forward-KL-regularized offline CBs. We give the first $\tilde{O}(\epsilon^{-1})$ upper bounds in tabular and general function approximation settings, both under notions of \emph{single-policy concentrability}. In particular, our convex-analytical pipeline unifies these settings by exploiting the pessimism principle in a novel way and completely bypasses the proof routines in previous works based on the mean value theorem, which might be of independent interest. Moreover, we provide rate-optimal lower bounds, manifesting the tightness of our upper bounds in terms of statistical rates. Our lower bounds also demonstrate that the forward-KL-regularized sample complexity recovers the unregularized slow rate in the low-regularization regime, similarly to the reverse-KL regularization.

cs.LG↗

arXiv2026

On the Optimal Sample Complexity of Offline Multi-Armed Bandits with KL Regularization

Kullback-Leibler (KL) regularization is widely used in offline decision-making and offers several benefits, motivating recent work on the sample complexity of offline learning with respect to KL-regularized performance metrics. Nevertheless, the exact sample complexity of KL-regularized offline learning remains largely from fully characterized. In this paper, we study this question in the setting of multi-armed bandits (MABs). We provide a sharp analysis of KL-PCB (Zhao et al., 2026), showing that it achieves a sample complexity of $\tilde{O}(\eta SAC^{\pi^*}/\epsilon)$ under large regularization $\eta = \tilde{O}(\epsilon^{-1})$, and a sample complexity of $\tilde{\Omega}(SAC^{\pi^*}/\epsilon^2)$ under small regularization $\eta = \tilde{\Omega}(\epsilon^{-1})$, where $\eta$ is the regularization parameter, $S$ is the number of contexts, $A$ is the number of arms, $C^{\pi^*}$ policy coverage coefficient at the optimal policy $\pi^*$, $\epsilon$ is the desired sub-optimality, and $\tilde{O}$ and $\tilde{\Omega}$ hide all poly-logarithmic factors. We further provide a pair of sharper sample complexity lower bounds, which matches the upper bounds over the entire range of regularization strengths. Overall, our results provide a nearly complete characterization of offline multi-armed bandits with KL regularization.

cs.LG↗

arXiv2026

Towards A Generative Protein Evolution Machine with DPLM-Evo

Proteins are shaped by gradual evolution under biophysical and functional constraints. Protein language models learn rich evolutionary constraints from large-scale sequences, and discrete diffusion-based protein language models~(\eg, DPLMs) are promising for both understanding and generation. However, existing DPLMs typically rely on masked diffusion that contradicts a simple biological intuition: proteins evolve through accumulated edits, not by emerging from masks. Consequently, these frameworks lack explicit pretraining objectives for substitution and insertion/deletion (indel) operations, limiting both optimization-style post-editing and flexible guided generation. To address these limitations, we present DPLM-Evo, an evolutionary discrete diffusion framework that explicitly predicts substitution, insertion, and deletion operations during denoising. DPLM-Evo decouples an upsampled-length latent alignment space from the variable-length observed sequence space, which makes indel-aware generation tractable. To better align substitutions with real evolution, we further introduce a contextualized evolutionary noising kernel that produces biologically informed, context-dependent mutation patterns. Across tasks, DPLM-Evo improves sequence understanding and achieves state-of-the-art mutation effect prediction performance on ProteinGym in the single-sequence setting. It also enables variable-length simulated evolution, and post-editing/optimization of existing proteins via explicit edit trajectories.

cs.LG↗

arXiv2026

Transformers Trained via Gradient Descent Can Provably Learn a Class of Teacher Models

Transformers have achieved great success across a wide range of applications, yet the theoretical foundations underlying their success remain largely unexplored. To demystify the strong capacities of transformers applied to versatile scenarios and tasks, we theoretically investigate utilizing transformers as students to learn from a class of teacher models. Specifically, the teacher models covered in our analysis include convolution layers with average pooling, graph convolution layers, and various classic statistical learning models, including a variant of sparse token selection models [Sanford et al., 2023, Wang et al., 2024] and group-sparse linear predictors [Zhang et al., 2025]. When learning from this class of teacher models, we prove that one-layer transformers with simplified "position-only'' attention can successfully recover all parameter blocks of the teacher models, thus achieving the optimal population loss. Building upon the efficient mimicry of trained transformers towards teacher models, we further demonstrate that they can generalize well to a broad class of out-of-distribution data under mild assumptions. The key in our analysis is to identify a fundamental bilinear structure shared by various learning tasks, which enables us to establish unified learning guarantees for these tasks when treating them as teachers for transformers.

cs.LG↗

arXiv2026

Near-Optimal Regret for KL-Regularized Multi-Armed Bandits

Recent studies have shown that reinforcement learning with KL-regularized objectives can enjoy faster rates of convergence or logarithmic regret, in contrast to the classical $\sqrt{T}$-type regret in the unregularized setting. However, the statistical efficiency of online learning with respect to KL-regularized objectives remains far from completely characterized, even when specialized to multi-armed bandits (MABs). We address this problem for MABs via a sharp analysis of KL-UCB using a novel peeling argument, which yields a $\tilde{O}(\eta K\log^2T)$ upper bound: the first high-probability regret bound with linear dependence on $K$. Here, $T$ is the time horizon, $K$ is the number of arms, $\eta^{-1}$ is the regularization intensity, and $\tilde{O}$ hides all logarithmic factors except those involving $\log T$. The near-tightness of our analysis is certified by the first non-constant lower bound $\Omega(\eta K \log T)$, which follows from subtle hard-instance constructions and a tailored decomposition of the Bayes prior. Moreover, in the low-regularization regime (i.e., large $\eta$), we show that the KL-regularized regret for MABs is $\eta$-independent and scales as $\tilde{\Theta}(\sqrt{KT})$. Overall, our results provide a thorough understanding of KL-regularized MABs across all regimes of $\eta$ and yield nearly optimal bounds in terms of $K$, $\eta$, and $T$.

cs.LG↗

arXiv2026

Dimension-Independent Convergence of Underdamped Langevin Monte Carlo in KL Divergence

Underdamped Langevin dynamics (ULD) is a widely-used sampler for Gibbs distributions $\pi\propto e^{-V}$, and is often empirically effective in high dimensions. However, existing non-asymptotic convergence guarantees for discretized ULD typically scale polynomially with the ambient dimension $d$, leading to vacuous bounds when $d$ is large. The main known dimension-free result concerns the randomized midpoint discretization in Wasserstein-2 distance (Liu et al.,2023), while dimension-independent guarantees for ULD discretizations in KL divergence have remained open. We close this gap by proving the first dimension-free KL divergence bounds for discretized ULD. Our analysis refines the KL local error framework (Altschuler et al., 2025) to a dimension-free setting and yields bounds that depend on $\mathrm{tr}(\mathbf{H})$, where $\mathbf{H}$ upper bounds the Hessian of $V$, rather than on $d$. As a consequence, we obtain improved iteration complexity for underdamped Langevin Monte Carlo relative to overdamped Langevin methods in regimes where $\mathrm{tr}(\mathbf{H})\ll d$.

cs.LG↗

arXiv2026

Protein Autoregressive Modeling via Multiscale Structure Generation

We present protein autoregressive modeling (PAR), the first multi-scale autoregressive framework for protein backbone generation via coarse-to-fine next-scale prediction. Using the hierarchical nature of proteins, PAR generates structures that mimic sculpting a statue, forming a coarse topology and refining structural details over scales. To achieve this, PAR consists of three key components: (i) multi-scale downsampling operations that represent protein structures across multiple scales during training; (ii) an autoregressive transformer that encodes multi-scale information and produces conditional embeddings to guide structure generation; (iii) a flow-based backbone decoder that generates backbone atoms conditioned on these embeddings. Moreover, autoregressive models suffer from exposure bias, caused by the training and the generation procedure mismatch, and substantially degrades structure generation quality. We effectively alleviate this issue by adopting noisy context learning and scheduled sampling, enabling robust backbone generation. Notably, PAR exhibits strong zero-shot generalization, supporting flexible human-prompted conditional generation and motif scaffolding without requiring fine-tuning. On the unconditional generation benchmark, PAR effectively learns protein distributions and produces backbones of high design quality, and exhibits favorable scaling behavior. Together, these properties establish PAR as a promising framework for protein structure generation.

cs.LG↗

arXiv2026

Scalable Spatio-Temporal SE(3) Diffusion for Long-Horizon Protein Dynamics

Molecular dynamics (MD) simulations remain the gold standard for studying protein dynamics, but their computational cost limits access to biologically relevant timescales. Recent generative models have shown promise in accelerating simulations, yet they struggle with long-horizon generation due to architectural constraints, error accumulation, and inadequate modeling of spatio-temporal dynamics. We present STAR-MD (Spatio-Temporal Autoregressive Rollout for Molecular Dynamics), a scalable SE(3)-equivariant diffusion model that generates physically plausible protein trajectories over microsecond timescales. Our key innovation is a causal diffusion transformer with joint spatio-temporal attention that efficiently captures complex space-time dependencies while avoiding the memory bottlenecks of existing methods. On the standard ATLAS benchmark, STAR-MD achieves state-of-the-art performance across all metrics--substantially improving conformational coverage, structural validity, and dynamic fidelity compared to previous methods. STAR-MD successfully extrapolates to generate stable microsecond-scale trajectories where baseline methods fail catastrophically, maintaining high structural quality throughout the extended rollout. Our comprehensive evaluation reveals severe limitations in current models for long-horizon generation, while demonstrating that STAR-MD's joint spatio-temporal modeling enables robust dynamics simulation at biologically relevant timescales, paving the way for accelerated exploration of protein function.

cs.LG↗

arXiv2026

Deep Delta Learning

Transformer residual streams evolve through additive updates. Although a sufficiently expressive residual block can represent content replacement, standard architectures do not parameterize reading, comparison, and replacement as an explicit residual operation. We introduce Deep Delta Learning (DDL), a structured residual update that preserves the identity path while enabling target-seeking edits to the residual state. Each layer reads the current state along a learned direction, compares the resulting readout with a learned target, and writes back a gated rank-1 correction along the same direction. Closing the gate recovers the identity map, while fully opening it exactly overwrites the selected residual readout. We instantiate DDL with both scalar and expanded residual states. The expanded formulation provides multiple persistent value channels while keeping attention and MLP computation at the original model width, thereby separating residual-state capacity from backbone compute width. Controlled LLM pretraining experiments show that DDL improves language-modeling quality and average one-shot downstream performance over additive residual baselines in the reported runs, while introducing explicit memory and throughput tradeoffs. These results suggest that depth-wise delta-rule updates provide a useful inductive bias for managing Transformer residual streams.

cs.LG↗

arXiv2025

SeedProteo: Accurate De Novo All-Atom Design of Protein Binders

We present SeedProteo, a diffusion-based model for de novo all-atom protein design. We demonstrate how to repurpose a cutting-edge folding architecture into a powerful generative design framework by effectively integrating self-conditioning features. Extensive benchmarks highlight the model's capabilities across two distinct tasks: in unconditional generation, SeedProteo exhibits superior length generalization and structural diversity, maintaining robustness for long sequences and complex topologies; in binder design, it achieves state-of-the-art performance among open-source methods, attaining the highest in-silico design success rates, structural diversity and novelty. Finally, we validate SeedProteo through wet-lab assays on two therapeutic targets, achieving hit rates of 70%-80% and picomolar-level binding affinities, establishing leading results. To facilitate community adoption, we provide public access to SeedProteo via a webserver (https://seedfold.io/proteinDesign).

q-bio.BM↗

arXiv2025

SeedFold: Scaling Biomolecular Structure Prediction

Highly accurate biomolecular structure prediction is a key component of developing biomolecular foundation models, and one of the most critical aspects of building foundation models is identifying the recipes for scaling the model. In this work, we present SeedFold, a folding model that successfully scales up the model capacity. Our contributions are threefold: first, we identify an effective width-scaling strategy for the Pairformer to increase representation capacity; second, we introduce a novel linear triangular attention that reduces computational complexity to enable efficient scaling; finally, we construct a large-scale distillation dataset to substantially enlarge the training set. Experiments on FoldBench show that SeedFold outperforms AlphaFold3 on most protein-related tasks.

q-bio.BM↗