arXiv subjects

Mengdi Wang

Publications and source records attributed to Mengdi Wang.

At least 145 records · Page 8Linked to original sources

arXiv2025

Be CIM or Be Memory: A Dual-mode-aware DNN Compiler for CIM Accelerators

Computing-in-memory (CIM) architectures demonstrate superior performance over traditional architectures. To unleash the potential of CIM accelerators, many compilation methods have been proposed, focusing on application scheduling optimization specific to CIM. However, existing compilation methods often overlook CIM's capability to switch dynamically between compute and memory modes, which is crucial for accommodating the diverse memory and computational needs of real-world deep neural network architectures, especially the emerging large language models. To fill this gap, we introduce CMSwitch, a novel compiler to optimize resource allocation for CIM accelerators with adaptive mode-switching capabilities, thereby enhancing the performance of DNN applications. Specifically, our approach integrates the compute-memory mode switch into the CIM compilation optimization space by introducing a new hardware abstraction attribute. Then, we propose a novel compilation optimization pass that identifies the optimal network segment and the corresponding mode resource allocations using dynamic programming and mixed-integer programming. CMSwitch uses the tailored meta-operator to express the compilation result in a generalized manner. Evaluation results demonstrate that CMSwitch achieves an average speedup of 1.31$\times$ compared to existing SOTA CIM compilation works, highlighting CMSwitch's effectiveness in fully exploiting the potential of CIM processors for a wide range of real-world DNN applications.

cs.AR↗

arXiv2025

Diffusion-Sharpening: Fine-tuning Diffusion Models with Denoising Trajectory Sharpening

We propose Diffusion-Sharpening, a fine-tuning approach that enhances downstream alignment by optimizing sampling trajectories. Existing RL-based fine-tuning methods focus on single training timesteps and neglect trajectory-level alignment, while recent sampling trajectory optimization methods incur significant inference NFE costs. Diffusion-Sharpening overcomes this by using a path integral framework to select optimal trajectories during training, leveraging reward feedback, and amortizing inference costs. Our method demonstrates superior training efficiency with faster convergence, and best inference efficiency without requiring additional NFEs. Extensive experiments show that Diffusion-Sharpening outperforms RL-based fine-tuning methods (e.g., Diffusion-DPO) and sampling trajectory optimization methods (e.g., Inference Scaling) across diverse metrics including text alignment, compositional capabilities, and human preferences, offering a scalable and efficient solution for future diffusion model fine-tuning. Code: https://github.com/Gen-Verse/Diffusion-Sharpening

cs.CV↗

arXiv2025

MATH-Perturb: Benchmarking LLMs' Math Reasoning Abilities against Hard Perturbations

Large language models have demonstrated impressive performance on challenging mathematical reasoning tasks, which has triggered the discussion of whether the performance is achieved by true reasoning capability or memorization. To investigate this question, prior work has constructed mathematical benchmarks when questions undergo simple perturbations -- modifications that still preserve the underlying reasoning patterns of the solutions. However, no work has explored hard perturbations, which fundamentally change the nature of the problem so that the original solution steps do not apply. To bridge the gap, we construct MATH-P-Simple and MATH-P-Hard via simple perturbation and hard perturbation, respectively. Each consists of 279 perturbed math problems derived from level-5 (hardest) problems in the MATH dataset (Hendrycksmath et. al., 2021). We observe significant performance drops on MATH-P-Hard across various models, including o1-mini (-16.49%) and gemini-2.0-flash-thinking (-12.9%). We also raise concerns about a novel form of memorization where models blindly apply learned problem-solving skills without assessing their applicability to modified contexts. This issue is amplified when using original problems for in-context learning. We call for research efforts to address this challenge, which is critical for developing more robust and reliable reasoning models.

cs.LG↗

arXiv2025

ScoreFlow: Mastering LLM Agent Workflows via Score-based Preference Optimization

Recent research has leveraged large language model multi-agent systems for complex problem-solving while trying to reduce the manual effort required to build them, driving the development of automated agent workflow optimization methods. However, existing methods remain inflexible due to representational limitations, a lack of adaptability, and poor scalability when relying on discrete optimization techniques. We address these challenges with ScoreFlow, a simple yet high-performance framework that leverages efficient gradient-based optimization in a continuous space. ScoreFlow incorporates Score-DPO, a novel variant of the direct preference optimization method that accounts for quantitative feedback. Across six benchmarks spanning question answering, coding, and mathematical reasoning, ScoreFlow achieves an 8.2% improvement over existing baselines. Moreover, it empowers smaller models to outperform larger ones with lower inference costs. Project: https://github.com/Gen-Verse/ScoreFlow

cs.CL↗

arXiv2025

IterComp: Iterative Composition-Aware Feedback Learning from Model Gallery for Text-to-Image Generation

Advanced diffusion models like RPG, Stable Diffusion 3 and FLUX have made notable strides in compositional text-to-image generation. However, these methods typically exhibit distinct strengths for compositional generation, with some excelling in handling attribute binding and others in spatial relationships. This disparity highlights the need for an approach that can leverage the complementary strengths of various models to comprehensively improve the composition capability. To this end, we introduce IterComp, a novel framework that aggregates composition-aware model preferences from multiple models and employs an iterative feedback learning approach to enhance compositional generation. Specifically, we curate a gallery of six powerful open-source diffusion models and evaluate their three key compositional metrics: attribute binding, spatial relationships, and non-spatial relationships. Based on these metrics, we develop a composition-aware model preference dataset comprising numerous image-rank pairs to train composition-aware reward models. Then, we propose an iterative feedback learning method to enhance compositionality in a closed-loop manner, enabling the progressive self-refinement of both the base diffusion model and reward models over multiple iterations. Theoretical proof demonstrates the effectiveness and extensive experiments show our significant superiority over previous SOTA methods (e.g., Omost and FLUX), particularly in multi-category object composition and complex semantic alignment. IterComp opens new research avenues in reward feedback learning for diffusion models and compositional generation. Code: https://github.com/YangLing0818/IterComp

cs.CV↗

arXiv2025

Diffusion Transformer Captures Spatial-Temporal Dependencies: A Theory for Gaussian Process Data

Diffusion Transformer, the backbone of Sora for video generation, successfully scales the capacity of diffusion models, pioneering new avenues for high-fidelity sequential data generation. Unlike static data such as images, sequential data consists of consecutive data frames indexed by time, exhibiting rich spatial and temporal dependencies. These dependencies represent the underlying dynamic model and are critical to validate the generated data. In this paper, we make the first theoretical step towards bridging diffusion transformers for capturing spatial-temporal dependencies. Specifically, we establish score approximation and distribution estimation guarantees of diffusion transformers for learning Gaussian process data with covariance functions of various decay patterns. We highlight how the spatial-temporal dependencies are captured and affect learning efficiency. Our study proposes a novel transformer approximation theory, where the transformer acts to unroll an algorithm. We support our theoretical results by numerical experiments, providing strong evidence that spatial-temporal dependencies are captured within attention layers, aligning with our approximation theory.

cs.LG↗

arXiv2025

RTLMarker: Protecting LLM-Generated RTL Copyright via a Hardware Watermarking Framework

Recent advances of large language models in the field of Verilog generation have raised several ethical and security concerns, such as code copyright protection and dissemination of malicious code. Researchers have employed watermarking techniques to identify codes generated by large language models. However, the existing watermarking works fail to protect RTL code copyright due to the significant syntactic and semantic differences between RTL code and software code in languages such as Python. This paper proposes a hardware watermarking framework RTLMarker that embeds watermarks into RTL code and deeper into the synthesized netlist. We propose a set of rule-based Verilog code transformations , ensuring the watermarked RTL code's syntactic and semantic correctness. In addition, we consider an inherent tradeoff between watermark transparency and watermark effectiveness and jointly optimize them. The results demonstrate RTLMarker's superiority over the baseline in RTL code watermarking.

cs.CR↗

arXiv2025

On the Statistical Complexity for Offline and Low-Adaptive Reinforcement Learning with Structures

This article reviews the recent advances on the statistical foundation of reinforcement learning (RL) in the offline and low-adaptive settings. We will start by arguing why offline RL is the appropriate model for almost any real-life ML problems, even if they have nothing to do with the recent AI breakthroughs that use RL. Then we will zoom into two fundamental problems of offline RL: offline policy evaluation (OPE) and offline policy learning (OPL). It may be surprising to people that tight bounds for these problems were not known even for tabular and linear cases until recently. We delineate the differences between worst-case minimax bounds and instance-dependent bounds. We also cover key algorithmic ideas and proof techniques behind near-optimal instance-dependent methods in OPE and OPL. Finally, we discuss the limitations of offline RL and review a burgeoning problem of \emph{low-adaptive exploration} which addresses these limitations by providing a sweet middle ground between offline and online RL.

cs.LG↗

arXiv2024

MaxMin-RLHF: Alignment with Diverse Human Preferences

Reinforcement Learning from Human Feedback (RLHF) aligns language models to human preferences by employing a singular reward model derived from preference data. However, such an approach overlooks the rich diversity of human preferences inherent in data collected from multiple users. In this work, we first derive an impossibility result of alignment with single reward RLHF, thereby highlighting its insufficiency in representing diverse human preferences. To provide an equitable solution to the problem, we learn a mixture of preference distributions via an expectation-maximization algorithm and propose a MaxMin alignment objective for policy learning inspired by the Egalitarian principle in social choice theory to better represent diverse human preferences. We elucidate the connection of our proposed approach to distributionally robust optimization and general utility RL, thereby highlighting the generality and robustness of our proposed solution. We present comprehensive experimental results on small-scale (GPT-2) and large-scale language models (with Tulu2-7B) and show the efficacy of the proposed approach in the presence of diversity among human preferences. Our algorithm achieves an average improvement of more than 16% in win-rates over conventional RLHF algorithms and improves the win-rate (accuracy) for minority groups by over 33% without compromising the performance of majority groups, showcasing the robustness and fairness of our approach. We remark that our findings in this work are not only limited to language models but also extend to reinforcement learning in general.

cs.CL↗

arXiv2024

Nonparametric Classification on Low Dimensional Manifolds using Overparameterized Convolutional Residual Networks

Convolutional residual neural networks (ConvResNets), though overparameterized, can achieve remarkable prediction performance in practice, which cannot be well explained by conventional wisdom. To bridge this gap, we study the performance of ConvResNeXts, which cover ConvResNets as a special case, trained with weight decay from the perspective of nonparametric classification. Our analysis allows for infinitely many building blocks in ConvResNeXts, and shows that weight decay implicitly enforces sparsity on these blocks. Specifically, we consider a smooth target function supported on a low-dimensional manifold, then prove that ConvResNeXts can adapt to the function smoothness and low-dimensional structures and efficiently learn the function without suffering from the curse of dimensionality. Our findings partially justify the advantage of overparameterized ConvResNeXts over conventional machine learning models.

cs.LG↗

arXiv2024

Geometric Deep Learning for Structure-Based Drug Design: A Survey

Structure-based drug design (SBDD) leverages the three-dimensional geometry of proteins to identify potential drug candidates. Traditional approaches, rooted in physicochemical modeling and domain expertise, are often resource-intensive. Recent advancements in geometric deep learning, which effectively integrate and process 3D geometric data, alongside breakthroughs in accurate protein structure predictions from tools like AlphaFold, have significantly propelled the field forward. This paper systematically reviews the state-of-the-art in geometric deep learning for SBDD. We begin by outlining foundational tasks in SBDD, discussing prevalent 3D protein representations, and highlighting representative predictive and generative models. Next, we provide an in-depth review of key tasks, including binding site prediction, binding pose generation, de novo molecule generation, linker design, protein pocket generation, and binding affinity prediction. For each task, we present formal problem definitions, key methods, datasets, evaluation metrics, and performance benchmarks. Lastly, we explore current challenges and future opportunities in SBDD. Challenges include oversimplified problem formulations, limited out-of-distribution generalization, biosecurity concerns related to the misuse of structural data, insufficient evaluation metrics and large-scale benchmarks, and the need for experimental validation and enhanced model interpretability. Opportunities lie in leveraging multimodal datasets, integrating domain knowledge, developing comprehensive benchmarks, establishing criteria aligned with clinical outcomes, and designing foundation models to expand the scope of design tasks. We also curate \url{https://github.com/zaixizhang/Awesome-SBDD}, reflecting ongoing contributions and new datasets in SBDD.

q-bio.QM↗

arXiv2024

One-Layer Transformer Provably Learns One-Nearest Neighbor In Context

Transformers have achieved great success in recent years. Interestingly, transformers have shown particularly strong in-context learning capability -- even without fine-tuning, they are still able to solve unseen tasks well purely based on task-specific prompts. In this paper, we study the capability of one-layer transformers in learning one of the most classical nonparametric estimators, the one-nearest neighbor prediction rule. Under a theoretical framework where the prompt contains a sequence of labeled training data and unlabeled test data, we show that, although the loss function is nonconvex when trained with gradient descent, a single softmax attention layer can successfully learn to behave like a one-nearest neighbor classifier. Our result gives a concrete example of how transformers can be trained to implement nonparametric machine learning algorithms, and sheds light on the role of softmax attention in transformer models.

cs.LG↗

arXiv2024

FoldMark: Protecting Protein Generative Models with Watermarking

Protein structure is key to understanding protein function and is essential for progress in bioengineering, drug discovery, and molecular biology. Recently, with the incorporation of generative AI, the power and accuracy of computational protein structure prediction/design have been improved significantly. However, ethical concerns such as copyright protection and harmful content generation (biosecurity) pose challenges to the wide implementation of protein generative models. Here, we investigate whether it is possible to embed watermarks into protein generative models and their outputs for copyright authentication and the tracking of generated structures. As a proof of concept, we propose a two-stage method FoldMark as a generalized watermarking strategy for protein generative models. FoldMark first pretrain watermark encoder and decoder, which can minorly adjust protein structures to embed user-specific information and faithfully recover the information from the encoded structure. In the second step, protein generative models are fine-tuned with watermark-conditioned Low-Rank Adaptation (LoRA) modules to preserve generation quality while learning to generate watermarked structures with high recovery rates. Extensive experiments are conducted on open-source protein structure prediction models (e.g., ESMFold and MultiFlow) and de novo structure design models (e.g., FrameDiff and FoldFlow) and we demonstrate that our method is effective across all these generative models. Meanwhile, our watermarking framework only exerts a negligible impact on the original protein structure quality and is robust under potential post-processing and adaptive attacks.

cs.CR↗

arXiv2024

Offline Multitask Representation Learning for Reinforcement Learning

We study offline multitask representation learning in reinforcement learning (RL), where a learner is provided with an offline dataset from different tasks that share a common representation and is asked to learn the shared representation. We theoretically investigate offline multitask low-rank RL, and propose a new algorithm called MORL for offline multitask representation learning. Furthermore, we examine downstream RL in reward-free, offline and online scenarios, where a new task is introduced to the agent that shares the same representation as the upstream offline tasks. Our theoretical results demonstrate the benefits of using the learned representation from the upstream offline task instead of directly learning the representation of the low-rank model.

cs.LG↗

arXiv2024

Fast Best-of-N Decoding via Speculative Rejection

The safe and effective deployment of Large Language Models (LLMs) involves a critical step called alignment, which ensures that the model's responses are in accordance with human preferences. Prevalent alignment techniques, such as DPO, PPO and their variants, align LLMs by changing the pre-trained model weights during a phase called post-training. While predominant, these post-training methods add substantial complexity before LLMs can be deployed. Inference-time alignment methods avoid the complex post-training step and instead bias the generation towards responses that are aligned with human preferences. The best-known inference-time alignment method, called Best-of-N, is as effective as the state-of-the-art post-training procedures. Unfortunately, Best-of-N requires vastly more resources at inference time than standard decoding strategies, which makes it computationally not viable. In this work, we introduce Speculative Rejection, a computationally-viable inference-time alignment algorithm. It generates high-scoring responses according to a given reward model, like Best-of-N does, while being between 16 to 32 times more computationally efficient.

cs.CL↗

arXiv2024

Global Convergence in Training Large-Scale Transformers

Despite the widespread success of Transformers across various domains, their optimization guarantees in large-scale model settings are not well-understood. This paper rigorously analyzes the convergence properties of gradient flow in training Transformers with weight decay regularization. First, we construct the mean-field limit of large-scale Transformers, showing that as the model width and depth go to infinity, gradient flow converges to the Wasserstein gradient flow, which is represented by a partial differential equation. Then, we demonstrate that the gradient flow reaches a global minimum consistent with the PDE solution when the weight decay regularization parameter is sufficiently small. Our analysis is based on a series of novel mean-field techniques that adapt to Transformers. Compared with existing tools for deep networks (Lu et al., 2020) that demand homogeneity and global Lipschitz smoothness, we utilize a refined analysis assuming only $\textit{partial homogeneity}$ and $\textit{local Lipschitz smoothness}$. These new techniques may be of independent interest.

stat.ML↗

arXiv2024

A Theoretical Perspective for Speculative Decoding Algorithm

Transformer-based autoregressive sampling has been the major bottleneck for slowing down large language model inferences. One effective way to accelerate inference is \emph{Speculative Decoding}, which employs a small model to sample a sequence of draft tokens and a large model to validate. Given its empirical effectiveness, the theoretical understanding of Speculative Decoding is falling behind. This paper tackles this gap by conceptualizing the decoding problem via markov chain abstraction and studying the key properties, \emph{output quality and inference acceleration}, from a theoretical perspective. Our analysis covers the theoretical limits of speculative decoding, batch algorithms, and output quality-inference acceleration tradeoffs. Our results reveal the fundamental connections between different components of LLMs via total variation distances and show how they jointly affect the efficiency of decoding algorithms.

cs.LG↗

arXiv2024

Assessing the Brittleness of Safety Alignment via Pruning and Low-Rank Modifications

Large language models (LLMs) show inherent brittleness in their safety mechanisms, as evidenced by their susceptibility to jailbreaking and even non-malicious fine-tuning. This study explores this brittleness of safety alignment by leveraging pruning and low-rank modifications. We develop methods to identify critical regions that are vital for safety guardrails, and that are disentangled from utility-relevant regions at both the neuron and rank levels. Surprisingly, the isolated regions we find are sparse, comprising about $3\%$ at the parameter level and $2.5\%$ at the rank level. Removing these regions compromises safety without significantly impacting utility, corroborating the inherent brittleness of the model's safety mechanisms. Moreover, we show that LLMs remain vulnerable to low-cost fine-tuning attacks even when modifications to the safety-critical regions are restricted. These findings underscore the urgent need for more robust safety strategies in LLMs.

cs.LG↗