arXiv subjects

Simon Shaolei Du

Publications and source records attributed to Simon Shaolei Du.

At least 19 recordsLinked to original sources

arXiv2026

FrontierChallenge: Evaluating Scientific Workflow Completion

Scientific agents increasingly analyze data, execute code, and produce research artifacts, yet most benchmarks emphasize final answers, isolated programs, or a single domain. We introduce FrontierChallenge, a cross-domain benchmark comprising 300 end-to-end scientific workflows. In this paper, we release and evaluate 97 of these tasks, spanning quantum chemistry, molecular dynamics, materials characterization, analytical chemistry, life science, and electrochemistry/environment. Each task provides fixed inputs and specifies a bundle of required scientific deliverables. We evaluate twelve frontier models with three agent scaffolds. Pass Rate measures the fraction of tasks satisfying the full-completion criterion, while Avg. Score captures partial progress. Each of the best-performing configurations completed only 20 of the 97 released tasks, yielding a Pass Rate of 20.6%. Partial progress translated especially poorly into complete delivery in analytical chemistry and electrochemistry/environment: Avg. Scores reached 87.6 and 94.9, but the highest Pass Rates were only 4% and 0%. Among non-passing Claude Code trajectories, 75.5% still ended with language claiming completion. Complementary HDS6 process scores correlate strongly with task outcomes, supporting FrontierChallenge as a benchmark of Heavy Duty Solver capabilities. These findings show that neither high partial scores nor confident claims of completion reliably indicate that a scientific task has been fully delivered, highlighting the need to evaluate end-to-end workflow execution and the completeness of scientific deliverables together.

cs.AI↗

arXiv2026

Studying Image Tokenizers as Visual Languages in Unified Multimodal Models

Image tokenizers define the ``visual language'' of unified multimodal models, yet are commonly studied through isolated metrics or generation-/understanding-only evaluations. These evaluations do not fully capture how visual tokens behave when modeled jointly with text. We build a controlled pure-autoregressive testbed and track task-specific validation losses during multimodal continual pretraining across text, image, text-to-image (T2I), and image-to-text (I2T) prediction. We examine how these losses scale and relate to downstream performance, then use them to study multimodal learnability---how well image and text tokens are jointly modeled---and tokenizer design. We find that (1) losses should be analyzed by task, since they exhibit distinct scaling behavior and rank tokenizers differently. (2) The loss--performance relationship depends on the predicted token space: for a fixed tokenizer, T2I and I2T losses correlate with generation quality, but across tokenizers, the T2I loss--performance relationship shifts with the image-token space, whereas I2T loss, computed over a shared text vocabulary, provides a more consistent signal. I2T loss also correlates with both generation and visual understanding performance after supervised finetuning. Using losses as a lens, we show that (3) better reconstruction does not necessarily yield lower task-specific losses or stronger downstream performance, and that (4) image tokenizer choice can affect text modeling under joint optimization. As case studies, we revisit three tokenizer design axes---the discriminator, semantic supervision, and vocabulary size---to examine their effects on joint modeling and downstream performance. Together, our testbed offers a complementary perspective on image tokenizers as visual languages, highlighting their interplay with text in joint multimodal training.

cs.CV↗

arXiv2026

Chasing Moving Targets with Online Self-Play Reinforcement Learning for Safer Language Models

Conventional large language model (LLM) safety alignment relies on a reactive, disjoint loop: attackers exploit a static model, then defenders patch exposed vulnerabilities. This sequential setup leads to attackers overfitting obsolete exploits while defenders perpetually lag behind emerging threats. To address this, we introduce Self-RedTeam, the first fully online self-play multi-agent reinforcement learning (MARL) algorithm that continuously co-evolves attacker and defender for robust safety alignment. A single policy self-plays as both attacker and defender, generating adversarial prompts and defending against them, with a reward model adjudicating outcomes. Each role uses hidden chain-of-thought for strategic planning. Grounded in two-player zero-sum game theory, we establish a theoretical safety guarantee: if the game converges to Nash Equilibrium, the defender produces safe responses against any adversarial input. Empirically, Self-RedTeam generalizes across five models from the Llama and Qwen families, uncovering more diverse attacks (+17.80% SBERT) and improving safety of RLHF-trained models by up to 95% across 14 benchmarks. Our work motivates a shift from reactive patching to proactive co-evolution, enabling LLM safety self-improvement via online self-play MARL. Link to code: https://github.com/mickelliu/selfplay-redteaming

cs.LG↗

arXiv2026

RLVE: Scaling Up Reinforcement Learning for Language Models with Adaptive Verifiable Environments

We introduce Reinforcement Learning (RL) with Adaptive Verifiable Environments (RLVE), an approach using verifiable environments that procedurally generate problems and provide algorithmically verifiable rewards, to scale up RL for language models (LMs). RLVE enables each verifiable environment to dynamically adapt its problem difficulty distribution to the policy model's capabilities as training progresses. In contrast, static data distributions often lead to vanishing learning signals when problems are either too easy or too hard for the policy. To implement RLVE, we create RLVE-Gym, a large-scale suite of 400 verifiable environments carefully developed through manual environment engineering. Using RLVE-Gym, we show that environment scaling, i.e., expanding the collection of training environments, consistently improves generalizable reasoning capabilities. RLVE with joint training across all 400 environments in RLVE-Gym yields a 3.37% absolute average improvement across six reasoning benchmarks, starting from one of the strongest 1.5B reasoning LMs. By comparison, continuing this LM's original RL training yields only a 0.49% average absolute gain despite using over 3x more compute. We release our code publicly.

cs.CL↗

arXiv2026

Argus: Evidence Assembly for Scalable Deep Research Agents

Deep research agents have achieved remarkable progress on complex information seeking tasks. Even long ReAct style rollouts explore only a single trajectory, while recent state of the art systems scale inference time compute via parallel search and aggregation. Yet deep research answers are composed of complementary pieces of evidence, which parallel rollouts often duplicate rather than complete, yielding diminishing returns while pushing the aggregation context toward the model's limit. We propose Argus, an agentic system in which a Searcher and a Navigator cooperate to treat deep research as assembling a jigsaw from complementary evidence pieces, rather than brute forcing the whole answer in parallel. The Searcher collects evidence traces for a given sub-query through ReAct-style interaction. The Navigator maintains a shared evidence graph, verifying which pieces are still missing, dispatching Searchers to gather them, and reasoning over the completed graph to produce a source-traced final answer. We train the Navigator with reinforcement learning to verify, dispatch, and synthesize, while independently training the Searcher to remain a standard ReAct agent. The resulting Navigator supports rollouts with a single Searcher or many in parallel without retraining. With both Searcher and Navigator built on a 35B-A3B MoE backbone, Argus gains 5.5 points with a single Searcher and 12.7 points with 8 parallel Searchers, averaged over eight benchmarks. With 64 Searchers it reaches 86.2 on BrowseComp, surpassing every proprietary agent we benchmark, while the Navigator's reasoning context stays under 21.5K tokens.

cs.CL↗

arXiv2026

PrefDisco: Benchmarking Proactive Personalized Reasoning

Current large language model (LLM) development treats task-solving and preference-alignment as separate challenges, optimizing first for objective correctness, then for alignment to aggregated human preferences. This paradigm fails in human-facing applications where solving a problem correctly is insufficient if the response mismatches the user's needs. This challenge intensifies in just-in-time scenarios where no prior user interaction history exists due to cold-start conditions or privacy constraints. LLMs need to proactively identify what they don't know about the user, strategically elicit preference values through questioning, then adapt their reasoning processes and responses accordingly -- a complicated chain of cognitive processes which we term personalized reasoning. We introduce PrefDisco, an evaluation methodology that transforms static benchmarks into interactive personalization tasks using psychologically-grounded personas with sparse, context-dependent preferences, and define PrefAlign as a fine-grained rubric-based metric for measuring preference alignment. PrefDisco builds scenarios where identical questions require different reasoning chains depending on user context, as optimal explanation approaches vary by individual expertise and preferences while maintaining factual accuracy. Evaluation of 21 frontier models across 10 tasks reveals 29.0% of naive personalization attempts produce worse preference alignment than generic responses, yet generic responses also fail to serve individual user needs. These findings suggest personalized reasoning requires dedicated development rather than emerging naturally. PrefDisco provides a foundation for developing systems that can adapt to individual users in education, healthcare, and technical domains where personalization is critical.

cs.CL↗

arXiv2026

Spurious Rewards: Rethinking Training Signals in RLVR

We show that reinforcement learning with verifiable rewards (RLVR) can elicit strong mathematical reasoning in certain language models even with spurious rewards that have little, no, or even negative correlation with the correct answer. For example, RLVR training with GRPO improves MATH-500 performance for Qwen2.5-Math-7B by 21.4 percentage points using randomly assigned rewards, nearly matching the 29.1-point gain from ground-truth rewards. To explain this counterintuitive observation, we show that GRPO exhibits a clipping bias from the clip term, which can amplify high-prior behaviors learned during pretraining even without informative rewards. As a case study, we identify one such behavior in Qwen2.5-Math models, which we call code reasoning -- reasoning in code without actual code execution; code-reasoning frequency increases from 65 percent to over 90 percent with spurious rewards. However, the presence of such amplifiable behaviors is highly model-dependent. In practice, spurious rewards that are effective for Qwen models often fail to produce gains for other model families, such as Llama3 or OLMo2. Our results highlight the importance of validating RL methods across diverse models rather than relying on a single de facto choice: large gains can arise on Qwen models even from random rewards that do not reflect genuine capability improvements.

cs.AI↗

arXiv2026

Cold-Start Personalization via Training-Free Priors from Structured World Models

Cold-start personalization requires inferring user preferences through interaction when no user-specific historical data is available. The core challenge is a routing problem: each task admits dozens of preference dimensions, yet individual users care about only a few, and which ones matter depends on who is asking. With a limited question budget, asking without structure will miss the dimensions that matter. Reinforcement learning is the natural formulation, but in multi-turn settings its terminal reward fails to exploit the factored, per-criterion structure of preference data, and in practice learned policies collapse to static question sequences that ignore user responses. We propose decomposing cold-start elicitation into offline structure learning and online Bayesian inference. Pep (Preference Elicitation with Priors) learns a structured world model of preference correlations offline from complete profiles, then performs training-free Bayesian inference online to select informative questions and predict complete preference profiles, including dimensions never asked about. The framework is modular across downstream solvers and requires only simple belief models. Across medical, mathematical, social, and commonsense reasoning, Pep achieves 80.8% alignment between generated responses and users' stated preferences versus 68.5% for RL, with 3-5x fewer interactions. When two users give different answers to the same question, Pep changes its follow-up 39-62% of the time versus 0-28% for RL. It does so with ~10K parameters versus 8B for RL, showing that the bottleneck in cold-start elicitation is the capability to exploit the factored structure of preference data.

cs.CL↗

arXiv2025

ThetaEvolve: Test-time Learning on Open Problems

Recent advances in large language models (LLMs) have enabled breakthroughs in mathematical discovery, exemplified by AlphaEvolve, a closed-source system that evolves programs to improve bounds on open problems. However, it relies on ensembles of frontier LLMs to achieve new bounds and is a pure inference system that models cannot internalize the evolving strategies. We introduce ThetaEvolve, an open-source framework that simplifies and extends AlphaEvolve to efficiently scale both in-context learning and Reinforcement Learning (RL) at test time, allowing models to continually learn from their experiences in improving open optimization problems. ThetaEvolve features a single LLM, a large program database for enhanced exploration, batch sampling for higher throughput, lazy penalties to discourage stagnant outputs, and optional reward shaping for stable training signals, etc. ThetaEvolve is the first evolving framework that enable a small open-source model, like DeepSeek-R1-0528-Qwen3-8B, to achieve new best-known bounds on open problems (circle packing and first auto-correlation inequality) mentioned in AlphaEvolve. Besides, across two models and four open tasks, we find that ThetaEvolve with RL at test-time consistently outperforms inference-only baselines, and the model indeed learns evolving capabilities, as the RL-trained checkpoints demonstrate faster progress and better final performance on both trained target task and other unseen tasks. We release our code publicly: https://github.com/ypwang61/ThetaEvolve

cs.LG↗

arXiv2025

Convergence Dynamics of Over-Parameterized Score Matching for a Single Gaussian

Score matching has become a central training objective in modern generative modeling, particularly in diffusion models, where it is used to learn high-dimensional data distributions through the estimation of score functions. Despite its empirical success, the theoretical understanding of the optimization behavior of score matching, particularly in over-parameterized regimes, remains limited. In this work, we study gradient descent for training over-parameterized models to learn a single Gaussian distribution. Specifically, we use a student model with $n$ learnable parameters and train it on data generated from a single ground-truth Gaussian using the population score matching objective. We analyze the optimization dynamics under multiple regimes. When the noise scale is sufficiently large, we prove a global convergence result for gradient descent. In the low-noise regime, we identify the existence of a stationary point, highlighting the difficulty of proving global convergence in this case. Nevertheless, we show convergence under certain initialization conditions: when the parameters are initialized to be exponentially small, gradient descent ensures convergence of all parameters to the ground truth. We further prove that without the exponentially small initialization, the parameters may not converge to the ground truth. Finally, we consider the case where parameters are randomly initialized from a Gaussian distribution far from the ground truth. We prove that, with high probability, only one parameter converges while the others diverge, yet the loss still converges to zero with a $1/τ$ rate, where $τ$ is the number of iterations. We also establish a nearly matching lower bound on the convergence rate in this regime. This is the first work to establish global convergence guarantees for Gaussian mixtures with at least three components under the score matching framework.

cs.LG↗

arXiv2025

Global Convergence of Four-Layer Matrix Factorization under Random Initialization

Gradient descent dynamics on the deep matrix factorization problem is extensively studied as a simplified theoretical model for deep neural networks. Although the convergence theory for two-layer matrix factorization is well-established, no global convergence guarantee for general deep matrix factorization under random initialization has been established to date. To address this gap, we provide a polynomial-time global convergence guarantee for randomly initialized gradient descent on four-layer matrix factorization, given certain conditions on the target matrix and a standard balanced regularization term. Our analysis employs new techniques to show saddle-avoidance properties of gradient decent dynamics, and extends previous theories to characterize the change in eigenvalues of layer weights.

math.OC↗

arXiv2025

Reinforcement Learning for Reasoning in Large Language Models with One Training Example

We show that reinforcement learning with verifiable reward using one training example (1-shot RLVR) is effective in incentivizing the math reasoning capabilities of large language models (LLMs). Applying RLVR to the base model Qwen2.5-Math-1.5B, we identify a single example that elevates model performance on MATH500 from 36.0% to 73.6% (8.6% improvement beyond format correction), and improves the average performance across six common mathematical reasoning benchmarks from 17.6% to 35.7% (7.0% non-format gain). This result matches the performance obtained using the 1.2k DeepScaleR subset (MATH500: 73.6%, average: 35.9%), which contains the aforementioned example. Furthermore, RLVR with only two examples even slightly exceeds these results (MATH500: 74.8%, average: 36.6%). Similar substantial improvements are observed across various models (Qwen2.5-Math-7B, Llama3.2-3B-Instruct, DeepSeek-R1-Distill-Qwen-1.5B), RL algorithms (GRPO and PPO), and different math examples. In addition, we identify some interesting phenomena during 1-shot RLVR, including cross-category generalization, increased frequency of self-reflection, and sustained test performance improvement even after the training accuracy has saturated, a phenomenon we term post-saturation generalization. Moreover, we verify that the effectiveness of 1-shot RLVR primarily arises from the policy gradient loss, distinguishing it from the "grokking" phenomenon. We also show the critical role of promoting exploration (e.g., by incorporating entropy loss with an appropriate coefficient) in 1-shot RLVR training. We also further discuss related observations about format correction, label robustness and prompt modification. These findings can inspire future work on RLVR efficiency and encourage a re-examination of recent progress and the underlying mechanisms in RLVR. All resources are open source at https://github.com/ypwang61/One-Shot-RLVR.

cs.LG↗

arXiv2025

Highlighting What Matters: Promptable Embeddings for Attribute-Focused Image Retrieval

While an image is worth more than a thousand words, only a few provide crucial information for a given task and thus should be focused on. In light of this, ideal text-to-image (T2I) retrievers should prioritize specific visual attributes relevant to queries. To evaluate current retrievers on handling attribute-focused queries, we build COCO-Facet, a COCO-based benchmark with 9,112 queries about diverse attributes of interest. We find that CLIP-like retrievers, which are widely adopted due to their efficiency and zero-shot ability, have poor and imbalanced performance, possibly because their image embeddings focus on global semantics and subjects while leaving out other details. Notably, we reveal that even recent Multimodal Large Language Model (MLLM)-based, stronger retrievers with a larger output dimension struggle with this limitation. Hence, we hypothesize that retrieving with general image embeddings is suboptimal for performing such queries. As a solution, we propose to use promptable image embeddings enabled by these multimodal retrievers, which boost performance by highlighting required attributes. Our pipeline for deriving such embeddings generalizes across query types, image pools, and base retriever architectures. To enhance real-world applicability, we offer two acceleration strategies: Pre-processing promptable embeddings and using linear approximations. We show that the former yields a 15% improvement in Recall@5 when prompts are predefined, while the latter achieves an 8% improvement when prompts are only available during inference.

cs.CV↗

arXiv2025

Exploring How Generative MLLMs Perceive More Than CLIP with the Same Vision Encoder

Recent research has shown that CLIP models struggle with visual reasoning tasks that require grounding compositionality, understanding spatial relationships, or capturing fine-grained details. One natural hypothesis is that the CLIP vision encoder does not embed essential information for these tasks. However, we find that this is not always the case: The encoder gathers query-relevant visual information, while CLIP fails to extract it. In particular, we show that another branch of Vision-Language Models (VLMs), Generative Multimodal Large Language Models (MLLMs), achieve significantly higher accuracy than CLIP in many of these tasks using the same vision encoder and weights, indicating that these Generative MLLMs perceive more -- as they extract and utilize visual information more effectively. We conduct a series of controlled experiments and reveal that their success is attributed to multiple key design choices, including patch tokens, position embeddings, and prompt-based weighting. On the other hand, enhancing the training data alone or applying a stronger text encoder does not suffice to solve the task, and additional text tokens offer little benefit. Interestingly, we find that fine-grained visual reasoning is not exclusive to generative models trained by an autoregressive loss: When converted into CLIP-like encoders by contrastive finetuning, these MLLMs still outperform CLIP under the same cosine similarity-based evaluation protocol. Our study highlights the importance of VLM architectural choices and suggests directions for improving the performance of CLIP-like contrastive VLMs.

cs.LG↗

arXiv2025

Policy-Based Trajectory Clustering in Offline Reinforcement Learning

We introduce a novel task of clustering trajectories from offline reinforcement learning (RL) datasets, where each cluster center represents the policy that generated its trajectories. By leveraging the connection between the KL-divergence of offline trajectory distributions and a mixture of policy-induced distributions, we formulate a natural clustering objective. To solve this, we propose Policy-Guided K-means (PG-Kmeans) and Centroid-Attracted Autoencoder (CAAE). PG-Kmeans iteratively trains behavior cloning (BC) policies and assigns trajectories based on policy generation probabilities, while CAAE resembles the VQ-VAE framework by guiding the latent representations of trajectories toward the vicinity of specific codebook entries to achieve clustering. Theoretically, we prove the finite-step convergence of PG-Kmeans and identify a key challenge in offline trajectory clustering: the inherent ambiguity of optimal solutions due to policy-induced conflicts, which can result in multiple equally valid but structurally distinct clusterings. Experimentally, we validate our methods on the widely used D4RL dataset and custom GridWorld environments. Our results show that both PG-Kmeans and CAAE effectively partition trajectories into meaningful clusters. They offer a promising framework for policy-based trajectory clustering, with broad applications in offline RL and beyond.

cs.LG↗

arXiv2025

LoRe: Personalizing LLMs via Low-Rank Reward Modeling

Personalizing large language models (LLMs) to accommodate diverse user preferences is essential for enhancing alignment and user satisfaction. Traditional reinforcement learning from human feedback (RLHF) approaches often rely on monolithic value representations, limiting their ability to adapt to individual preferences. We introduce a novel framework that leverages low-rank preference modeling to efficiently learn and generalize user-specific reward functions. By representing reward functions in a low-dimensional subspace and modeling individual preferences as weighted combinations of shared basis functions, our approach avoids rigid user categorization while enabling scalability and few-shot adaptation. We validate our method on multiple preference datasets, demonstrating superior generalization to unseen users and improved accuracy in preference prediction tasks.

cs.LG↗

arXiv2025

SHARP: Accelerating Language Model Inference by SHaring Adjacent layers with Recovery Parameters

While Large language models (LLMs) have advanced natural language processing tasks, their growing computational and memory demands make deployment on resource-constrained devices like mobile phones increasingly challenging. In this paper, we propose SHARP (SHaring Adjacent Layers with Recovery Parameters), a novel approach to accelerate LLM inference by sharing parameters across adjacent layers, thus reducing memory load overhead, while introducing low-rank recovery parameters to maintain performance. Inspired by observations that consecutive layers have similar outputs, SHARP employs a two-stage recovery process: Single Layer Warmup (SLW), and Supervised Fine-Tuning (SFT). The SLW stage aligns the outputs of the shared layers using L_2 loss, providing a good initialization for the following SFT stage to further restore the model performance. Extensive experiments demonstrate that SHARP can recover the model's perplexity on various in-distribution tasks using no more than 50k fine-tuning data while reducing the number of stored MLP parameters by 38% to 65%. We also conduct several ablation studies of SHARP and show that replacing layers towards the later parts of the model yields better performance retention, and that different recovery parameterizations perform similarly when parameter counts are matched. Furthermore, SHARP saves 42.8% in model storage and reduces the total inference time by 42.2% compared to the original Llama2-7b model on mobile devices. Our results highlight SHARP as an efficient solution for reducing inference costs in deploying LLMs without the need for pretraining-scale resources.

cs.LG↗

arXiv2025

Transformers are Efficient Compilers, Provably

Transformer-based large language models (LLMs) have demonstrated surprisingly robust performance across a wide range of language-related tasks, including programming language understanding and generation. In this paper, we take the first steps towards a formal investigation of using transformers as compilers from an expressive power perspective. To this end, we introduce a representative programming language, Mini-Husky, which encapsulates key features of modern C-like languages. We show that if the input code sequence has a bounded depth in both the Abstract Syntax Tree (AST) and type inference (reasonable assumptions based on the clean code principle), then the number of parameters required by transformers depends only on the logarithm of the input sequence length to handle compilation tasks, such as AST construction, symbol resolution, and type analysis. A significant technical challenge stems from the fact that transformers operate at a low level, where each layer processes the input sequence as raw vectors without explicitly associating them with predefined structure or meaning. In contrast, high-level compiler tasks necessitate managing intricate relationships and structured program information. Our primary technical contribution is the development of a domain-specific language, Cybertron, which generates formal proofs of the transformer's expressive power, scaling to address compiler tasks. We further establish that recurrent neural networks (RNNs) require at least a linear number of parameters relative to the input sequence, leading to an exponential separation between transformers and RNNs. Finally, we empirically validate our theoretical results by comparing transformers and RNNs on compiler tasks within Mini-Husky.

cs.PL↗