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Molei Tao

Publications and source records attributed to Molei Tao.

At least 19 recordsLinked to original sources

Subpolynomial-Query Proximal Sampling Beyond Log-Concavity

We study the gradient query complexity of sampling from a density $π(x)\propto\mathrm{e}^{-V(x)}$ on $\mathbb{R}^d$, where $V$ has a $β$-Lipschitz gradient but need not be convex. Our approach uses the proximal sampler, which alternates Gaussian perturbation with sampling a position conditional on the noisy observation. We implement its observation chain using the high-order noisy conditional sampler of [OpenAI 2026], obtaining improved dimension dependence under functional inequalities. If $π$ satisfies a log-Sobolev inequality (LSI) with constant $α$, then for every fixed $ν>0$, there is a finite constant $C_ν$ depending only on $ν$ such that the algorithm returns a sample within total-variation distance $\varepsilon$ using at most $C_νκ(d+κ+\varepsilon^{-1}+\|\nabla V(x_0)\|^2/β)^ν$ queries, where $κ=β/α$ and $x_0$ is an arbitrary reference point for initialization. The analysis controls center-dependent local errors along exact proximal histories and removes the final observation noise by conditional decoding. Under a Poincaré inequality (PI), we obtain a corresponding guarantee from a warm start with a known bound on its Rényi divergence. An oracle lower bound shows that a stationary point alone, which suffices under LSI, is insufficient under PI.

stat.ML↗

Multi-Draft On-Policy Distillation for Diffusion Drafters

Speculative decoding is used to reduce the inference cost of language models. One-step diffusion drafters propose a block of multiple tokens in parallel, reducing the sequential cost of speculative decoding. On-policy distillation trains these drafters using verifier feedback on their own proposals. However, parallel drafting makes this feedback difficult to use: the drafter predicts each token without observing the preceding tokens sampled within the same block, while the verifier conditions its prediction on those tokens. Different sampled prefixes therefore give different verifier targets for the same drafter prediction. We show that distilling against these targets separately can suppress tokens that are plausible after some prefixes but unlikely after others, harming draft acceptance. We explain the effects of this mismatch and introduce Multi-Draft On-Policy Distillation (MDraft), a new parallel drafter distillation method which samples several draft blocks from the same context and aggregates the verifier's full-vocabulary conditionals across their prefixes. We use all the drafts to collect information from the verifier, allowing support from alternative prefixes to influence the training target. The resulting algorithm improves the acceptance length of a parallel drafter beyond the level of pre-training, and alleviates the effects of the distributional mismatch. MDraft changes only training, retaining the drafter's architecture and inference procedure, allowing the resulting drafter to be used as-is in place of the pretrained checkpoint. Experiments on a suite of mathematical, coding, and conversational tasks show longer accepted drafts than prior distillation methods.

cs.CL↗

A Deep Learning Framework for TTV Characterization: A Case Study of the Kepler-88 System

Transit timing variation (TTV) provides rich information about the mass and orbital properties of exoplanets, which are often obtained by solving an inverse problem via Markov Chain Monte Carlo (MCMC). In this paper, we design a new data-driven approach, which potentially can be applied to problems that are hard to traditional MCMC methods, such as the case with only one planet transiting. Specifically, we use a deep learning approach to predict the parameters of non-transit companion for the single transit system with transit information (i.e., TTV, and Transit Duration Variation (TDV)) as input. This approach is constructed using the Transformer-based architecture that can extract long-range interactions from TTV sequential data. We focus on two-planet systems based on Kepler-88 as a starting point, with the inner planet fixed to the properties of Kepler-88 and the mass and orbital elements of the outer planet varied. Applying to Kepler-88, we obtained an overall fractional error of $\lesssim$10\% on semi-major axis and eccentricity, and $\sim 10-30\%$ on planet mass (assuming that the stellar and transiting planet parameters are known), based on a training set of a million simulations. When applied to the test set, our model achieves low fractional errors of less than a few percent for systems with TTV semi-amplitudes ranging from $\sim 0.3$ s to $\sim 5$ min. Extending our approach to a broader range of planetary architectures, including systems with substantially weaker or stronger TTV signals and those containing additional planets or stellar companions, remains an important direction for future work.

astro-ph.EP↗

Agents' Last Exam

Recent AI systems have achieved strong results on a wide range of benchmarks, yet these gains have not translated into economically meaningful deployment across many professional domains. We argue that this gap is largely an evaluation problem: widely used benchmarks lack sustained performance measurement on real and economically valuable workflows. This paper introduces Agents' Last Exam (ALE), a benchmark designed to evaluate AI agents on long horizon, economically valuable, real world tasks with verifiable outcomes. Developed in collaboration with 250+ industry experts, ALE covers non-physical industries defined with reference to O*NET / SOC 2018 (the U.S. federal occupational taxonomy). It is organized around a task taxonomy with 55 sub fields grouped into 13 industry clusters covering 1K+ tasks. Current results show that the hardest tier remains far from saturated: across mainstream harness and backbone configurations, the average full pass rate is below 1%. ALE is designed as a living benchmark: its task pool grows continuously as new workflows and industries are onboarded. More broadly, ALE is intended not merely as another leaderboard, but as an instrument for closing the gap between benchmark success and GDP relevant impact.

cs.AI↗

AlignFlow: Improving Flow-based Generative Models with Semi-Discrete Optimal Transport

Flow-based Generative Models (FGMs) effectively transform noise into complex data distributions. Incorporating Optimal Transport (OT) to couple noise and data during FGM training has been shown to improve the straightness of flow trajectories, enabling more effective inference. However, existing OT-based methods estimate the OT plan using (mini-)batches of sampled noise and data points, which limits their scalability to large and high-dimensional datasets in FGMs. This paper introduces AlignFlow, a novel approach that leverages Semi-Discrete Optimal Transport (SDOT) to enhance the training of FGMs by establishing an explicit, optimal alignment between noise distribution and data points with guaranteed convergence. SDOT computes a transport map by partitioning the noise space into Laguerre cells, each mapped to a corresponding data point. During FGM training, i.i.d. noise samples are paired with data points via the SDOT map. AlignFlow scales well to large datasets and model architectures with negligible computational overhead. Experimental results show that AlignFlow improves the performance of a wide range of state-of-the-art FGM algorithms and can be integrated as a plug-and-play component. Code is available at: https://github.com/konglk1203/AlignFlow.

cs.LG↗

The Dynamics of RMSProp Beyond the Stability Threshold

We study what happens to RMSProp when the learning rate is too large for convergence to the minimizer. For positive-definite quadratic loss functions, we show that the minimizer is Lyapunov un- stable above an explicit critical learning rate. Nevertheless, every trajectory eventually enters a compact trapping region. We obtain explicit bounds proportional to h in the spatial variables and to h2 in the memory variables, where h is the learning rate. We also prove that nontrivial period-two orbits exist precisely above the critical learning rate, and under additional spectral assumptions, an attracting branch of these orbits emerges from the minimizer. For sufficiently large learning rates, we construct branches near admissible corners of a cube. We then explore the dynamics inside the trapping region using the parameterization method and numerical continuation, exploring invariant circles and tori, coexistence of attracting sets, circle-doubling sequences, and chaotic motions. We examine how the dynamics depend on the loss Hessian, memory decay, and dimension. Finally, we test a learning-rate reduction schedule and continue selected invariant circles into an autonomous variant of the Adam optimizer.

math.DS↗

Imperfect Verifiers, Exact Targets: Inference-Time Scaling for Continuous Generation

Verifier-guided inference-time scaling uses additional computation to score intermediate states and steer generation toward better outputs. However, imperfect intermediate verifiers can distort sampling, and repeated refinement alone does not ensure recovery of the desired reward-tilted distribution. We introduce Continuous-State Verifier-Guided Backtracking (CS-VGB), an inference-time scaling method for sampling from reward-tilted distributions with continuous generative models through repeated denoising and renoising. With correctly paired denoising and renoising transitions, the stationary distribution of CS-VGB at the clean checkpoint equals the desired reward-tilted target, even when intermediate verifiers are inaccurate. Under stated regularity conditions, CS-VGB converges exponentially to the target despite verifier error, and the expected number of updates needed to reach a clean sample grows only linearly with the number of checkpoints. In analytically tractable settings, we empirically demonstrate that CS-VGB recovers the desired reward-tilted distribution despite verifier error, whereas the compared verifier-based sampling methods fail to recover the target under the same verifier errors. We also instantiate the framework with diffusion models and one-step stochastic posterior maps. Across prompt-guided ImageNet generation, facial-attribute generation on CelebA, and multi-robot planning, recurrent CS-VGB search improves reward and task success as inference budgets grow, with image-generation rewards continuing beyond the observed plateaus of denoising-only baselines.

cs.LG↗

Improving score-based sampling via affine post-processing

Sampling from a probability distribution with access only to its log-density is a foundational problem in statistics, machine learning, and the physical sciences. This problem is studied in the data-free score-based diffusion literature, which samples the target density via estimating scores of densities produced by convolution with Gaussian random variables and implementing a reverse SDE. In this framework, score estimators are constructed via Markov chain Monte Carlo, importance sampling, or rejection sampling. The estimators often operate far beyond the regime where mixing time and error control can be established and have large bias and variance when estimating the underlying score. In our method we propose post-processing: splitting a fixed computation budget across multiple evaluations, querying the estimator at different points, and fitting a single pooled estimate via linear combination to minimize bias and variance at a target location. The final value is an affine map of a vector of multiple score estimates. We show this reduces score estimation error when compared to the computation-matched base estimator queried at a single point. We demonstrate improved sample quality over other score estimation methods matched for computation cost on difficult target densities such as log-concave densities with large condition number, multimodal densities, and high-dimensional densities.

stat.ME↗

Large Language Continuous Diffusion Models

Despite the success of discrete diffusion language models (dLMs) for fast parallel decoding, their non-smooth, high-dimensional space hinders trajectory steering for reasoning and inference acceleration. To overcome this, we present Sigma, the first large-scale (3B/8B) continuous dLM built on steerable, low-dimensional ODE/SDE latent trajectories. Trained blockwise via likelihood optimization, Sigma jointly denoises Gaussian-corrupted token embeddings while learning an optimal embedding geometry. To accelerate training, Sigma leverages pre-trained weights from autoregressive (AR) models for warm-starting. During inference, we identify classifier-free guidance and score temperature as essential for high-fidelity reasoning and coding. Across comprehensive math reasoning and coding evaluations against state-of-the-art discrete counterparts (masked dLMs and AR baselines), Sigma achieves competitive performance with discrete models on standard benchmarks (e.g., GSM8K, Minerva, HumanEval, MBPP) after pre-training and on challenging reasoning tasks (e.g., MATH-500, AIME) after supervised fine-tuning. Beyond performance parity, we uncover key structural properties unique to continuous dLMs: (i) embedding-space steering effectively governs the quality-diversity trade-off, yielding strong pass@k performance and (ii) continuous trajectories enable graceful degradation for low NFEs and efficient distillation. These establish continuous dLMs as a promising paradigm for efficient language generation.

cs.CL↗

NoiseRater: Meta-Learned Noise Valuation for Diffusion Model Training

Training a diffusion model involves two sources of randomness for each data sample: the timestep and the Gaussian noise realization. The timestep has been studied extensively through scheduling and weighting, whereas the impact of the noise realization at a given timestep is still underexplored. In this work, we examine whether different noise instances are equally informative. We introduce NoiseRater, a network that scores an individual noise instance conditioned on the data sample and timestep. The rater is learned through bilevel optimization, where its scores reweight the diffusion loss in the inner loop, and it is updated to reduce validation loss after the inner-loop updates. Using the trained rater to select training noise, we observe three properties of training noise. First, noise realizations at the same timestep are not equally useful: the rater's top-scored noise improves performance over i.i.d.\ sampling, while its bottom-scored noise degrades it. Second, this utility is contextual, depending jointly on the image, the class, and the timestep. Third, noise selection is complementary to timestep-level design, retaining most of its gain when combined with existing scheduling and weighting schemes. These findings establish instance-level noise valuation as a new axis for understanding and improving diffusion training. Code is available at https://github.com/JoeZhao527/Noise-Rater.

cs.LG↗

Scaling Reinforcement Learning for Diffusion Models via Velocity Matching

Reward-based fine-tuning of diffusion models has largely inherited likelihood-based policy optimization developed for autoregressive large language models (LLMs). Diffusion models, however, are natively trained through velocity regression and do not directly provide the likelihood of a generated sample. Existing methods address this using transition likelihoods along stochastic denoising trajectories or evidence lower bounds (ELBOs) to approximate generated-sample likelihoods. These approximations arise from applying likelihood-based updates to models whose native training and generation operate through velocity fields. We instead take velocity matching as the starting point for reward fine-tuning. We propose \textbf{reward-based velocity matching (RVM)}, which weights the velocity-matching loss by reward with an additional anchor regression term, requiring neither likelihood estimation nor likelihood ratios. RVM recovers Reinforce Adjoint Matching at the update level and contains DiffusionNFT as a special case, while ELBO-based methods are closely related through the same velocity-regression structure. This unified view isolates reward design and anchor velocity as principal design choices in velocity-based fine-tuning. Across text-to-image, text-to-video, and image-to-video generation, RVM matches or outperforms the evaluated trajectory-based methods. On Wan2.1-T2V-1.3B, it achieves the highest VBench Overall among the evaluated methods, with substantially lower estimated training costs than the trajectory-based approaches. For video fine-tuning, we introduce a dynamic-tracking reward that provides explicit motion feedback and improves both Dynamic Degree and overall VBench performance.

cs.CV↗

Rethinking the Design Space of Reinforcement Learning for Diffusion Models: On the Importance of Likelihood Estimation Beyond Loss Design

Reinforcement learning has been widely applied to diffusion and flow models for visual tasks such as text-to-image generation. However, these tasks remain challenging because diffusion models have intractable likelihoods, which creates a barrier for directly applying popular policy-gradient type methods. Existing approaches primarily focus on crafting new objectives built on already heavily engineered LLM objectives, using ad hoc estimators for likelihood, without a thorough investigation into how such estimation affects overall algorithmic performance. In this work, we provide a systematic analysis of the RL design space by disentangling three factors: i) policy-gradient objectives, ii) likelihood estimators, and iii) rollout sampling schemes. We show that adopting an evidence lower bound (ELBO) based model likelihood estimator, computed only from the final generated sample, is the dominant factor enabling effective, efficient, and stable RL optimization, outweighing the impact of the specific policy-gradient loss functional. We validate our findings across multiple reward benchmarks using SD 3.5 Medium, and observe consistent trends across all tasks. Our method improves the GenEval score from 0.24 to 0.95 in 90 GPU hours, which is 4.6 times more efficient than FlowGRPO and $2\times$ more efficient than the SOTA method without reward hacking.

cs.LG↗

VeriPhy: Agentic Physical Reasoning for World Model Evaluation and Refinement

Visual fluency in generated video does not imply physical reliability, and a scalar quality score alone is incapable of indicating the obligation a clip violates or the moment it fails. We present VeriPhy, an auditable physical-verification system in which a text-only planner compiles the prompt into typed physical obligations and a statically validated execution plan before any frame is observed. During execution, observations gate and scope only declared calls to frozen low-level experts (e.g., segmentation and tracking, counting, eleven typed physical measurements over the resulting tracks, depth, OCR, and audio-event detection). Each action returns a provenance-carrying evidence record whose payload, when usable, is either a typed measurement or an explicitly tagged learned state. Typed resolvers and fixed composition map usable records to a three-valued state (supported, contradicted, or unknown, surfaced as plausible, implausible, or abstain) with full provenance, so that every verdict is traceable to the evidence that produced it. We anchor evaluation in a 1,500-clip corpus of human-annotated flaw records that localize real generation failures in prompt reference, space, and time. On a 149-clip core carrying 304 such records, VeriPhy accounts for 228, against 164 for a published question-decomposition evaluator given the same clips and the same claims. Recall alone does not separate it from prompting the same backbone monolithically, which reaches 222; what separates them is that each decision retains its evidence record and provenance, making the traces auditable one verdict at a time and usable as the interface through which a critic verdict could be written back into generation.

cs.CV↗

Thinking with Anchors: Grounded and Efficient Document Reasoning

Existing document understanding benchmarks have largely focused on locating page elements, yet real-world document intelligence requires models to reason jointly about region semantics, spatial relations, and visual structure. We present ADOPD 2026, a reasoning-oriented extension of ADOPD that turns page decomposition into spatially grounded document understanding. ADOPD 2026 enriches page anchors inherited from ADOPD 2024 dataset with human-cleaned captions, semantic tags, and generated chain-of-thought (CoT) traces grounded to document regions. Instead of treating boxes, masks, and tags as independent supervision signals, we cast text blocks, visual entities, semantic labels, bounding boxes, and polygon masks as a shared vocabulary of visual anchors. This representation supports three connected capabilities. First, region-level semantic tagging asks models to identify document element types from both page context and local appearance, revealing long-tail semantic failures that standard layout benchmarks often hide. Second, unified vision-language grounding generates text regions and visual entities together with coordinates or polygonal outlines, transforming detection and segmentation outputs into structured anchors that can be reused by downstream reasoning systems. Third, current state-of-the-art models still struggle with dense counting tasks evaluated on DocCount, a benchmark derived from ADOPD 2026, highlighting the need for the Thinking-with-Anchors pipeline in document semantic understanding. By connecting page decomposition to verifiable visual-anchor reasoning, ADOPD 2026 provides a task framework that moves document understanding beyond localization toward anchor-grounded document intelligence.

cs.CV↗

FLARE: Diffusion for Hybrid Language Model

Autoregressive (AR) large language models (LLMs) have achieved broad practical success, but sequential decoding remains a key bottleneck for low-latency deployment. Recent efficient-inference work has progressed along two axes: reducing the cost of each model invocation through efficient architectures, and reducing serial decoding steps through parallel generation. Hybrid attention backbones address the former, while diffusion language models (dLLMs) pursue the latter via iterative parallel denoising. Combining these advantages remains challenging: AR-to-dLLM conversion often fails to preserve seed-checkpoint capability, and hybrid-attention recurrent states and masking constraints make diffusion training and serving nontrivial. We present FLARE, a systematic conversion framework for hybrid-attention LLMs. Our analysis identifies transfer data quality as the primary determinant of capability preservation, outweighing loss formulation and attention-mask design. The resulting framework combines a token-equal AR-and-diffusion objective, hardware-aware kernels, and unified inference, enabling one checkpoint to support both AR-style verified decoding and diffusion-style parallel denoising. Starting from strong AR checkpoints with limited post-training data, FLARE is competitive with leading open-source dLLMs across model scales and delivers consistent throughput gains over open-source dLLM baselines in single-GPU concurrent serving. Our results further suggest that practical dLLMs are limited not only by decoding algorithms, but also by transfer data quality and the training inefficiency of current block-diffusion objectives, motivating joint design of data, objectives, architectures, and inference systems.

cs.LG↗

Enhancing Reasoning for Diffusion LLMs via Distribution Matching Policy Optimization

Diffusion large language models (dLLMs) are promising alternatives to autoregressive large language models (AR-LLMs), as they potentially allow higher inference throughput. Reinforcement learning (RL) is crucial to enabling dLLMs to achieve performance comparable to that of AR-LLMs on important tasks, such as reasoning. However, RL algorithms well-suited to dLLMs' unique characteristics have yet to be developed. This paper proposes Distribution Matching Policy Optimization (DMPO), a principled and theoretically grounded RL fine-tuning method specifically designed to enhance the reasoning capabilities of dLLMs by matching the dLLM policy distribution to the optimal, reward-tilted one through cross-entropy optimization. We identify a key implementation challenge with small training batch sizes and propose several effective solutions based on a novel weight baseline subtraction technique. DMPO exhibits superior performance on multiple reasoning benchmarks without supervised fine-tuning, achieving up to a $39.63$ percentage-point improvement in accuracy over prior non-DMPO RL baselines and $67.97$ percentage points over the base model, underscoring the effectiveness of the distribution-matching framework. Our code is available at https://github.com/yuchen-zhu-zyc/DMPO.

cs.LG↗

LaViDa-R1: Advancing Reasoning for Unified Multimodal Diffusion Language Models

Diffusion language models (dLLMs) recently emerged as a promising alternative to auto-regressive LLMs. The latest works further extended it to multimodal understanding and generation tasks. In this work, we propose LaViDa-R1, a multimodal, general-purpose reasoning dLLM. Unlike existing works that build reasoning dLLMs through task-specific reinforcement learning, LaViDa-R1 incorporates diverse multimodal understanding and generation tasks in a unified manner. In particular, LaViDa-R1 is built with a novel unified post-training framework that seamlessly integrates supervised finetuning (SFT) and multi-task reinforcement learning (RL). It employs several novel training techniques, including answer-forcing, tree search, and complementary likelihood estimation, to enhance effectiveness and scalability. Extensive experiments demonstrate LaViDa-R1's strong performance on a wide range of multimodal tasks, including visual math reasoning, reason-intensive grounding, and image editing.

cs.CV↗

VGB for Masked Diffusion Model: Efficient Test-time Scaling for Reward Satisfaction and Sample Editing

Inference-time scaling is a promising paradigm to improve generative models, especially when outputs must satisfy structural constraints or optimize downstream rewards. We consider Masked Diffusion Model (MDM) and introduce MDM-VGB, a discrete diffusion sampler that augments unmasking generation with theoretically principled reward-guided remasking. Inspired by the recent success of the classical Jerrum-Sinclair backtracking Markov chain in reward-tilted generation, MDM-VGB extends the backtracking random walk from a fixed prefix tree to a masked-state graph, allowing tokens to be unmasked and remasked at arbitrary positions. The resulting sampler favors unmasking and remasking moves that lead to higher-value partial configurations, enabling both effective high-reward generation and efficient repair of low-reward samples. We prove that MDM-VGB is robust to process-verifier noise and achieves quadratic complexity, while popular test-time heuristics such as best-of-$N$ can incur exponential complexity due to error accumulation. Our theoretical findings are corroborated by strong empirical performance, particularly on popular constraint-satisfaction and scientific benchmarks such as Sudoku and QM9.

cs.LG↗