arXiv subjects

Kenji Kawaguchi

Publications and source records attributed to Kenji Kawaguchi.

At least 55 records · Page 3Linked to original sources

arXiv2025

Beyond In-Context Learning: Aligning Long-form Generation of Large Language Models via Task-Inherent Attribute Guidelines

In-context learning (ICL) is an important yet not fully understood ability of pre-trained large language models (LLMs). It can greatly enhance task performance using a few examples, termed demonstrations, without fine-tuning. Although effective in question answering, ICL often underperforms in long-form generation tasks such as summarization. Under appropriately realistic assumptions, we empirically and theoretically show that ICL demonstrations alone are insufficient to teach LLMs the task language and format distributions for generation. We argue for explicit exposure to the task distributions and hypothesize that defining them by prompting enhances model performance. To this end, we present LongGuide, which efficiently generates two parallel streams of guidelines capturing task language and format properties: (i) Metric Guidelines (MGs) that instruct models to optimize self-evaluated metrics; and (ii) Output Constraint Guidelines (OCGs) that constrain generation at both token and sentence levels. LongGuide automatically selects the best combination of guidelines, improving both strong open- and closed-source LLMs by over 5% in both zero- and few-shot settings. We show that LongGuide is generalizable, learnable by weak models to enhance strong ones, and integrates synergistically with automatic prompt optimizers.

cs.CL↗

arXiv2025

PMNO: A novel physics guided multi-step neural operator predictor for partial differential equations

Neural operators, which aim to approximate mappings between infinite-dimensional function spaces, have been widely applied in the simulation and prediction of physical systems. However, the limited representational capacity of network architectures, combined with their heavy reliance on large-scale data, often hinder effective training and result in poor extrapolation performance. In this paper, inspired by traditional numerical methods, we propose a novel physics guided multi-step neural operator (PMNO) architecture to address these challenges in long-horizon prediction of complex physical systems. Distinct from general operator learning methods, the PMNO framework replaces the single-step input with multi-step historical data in the forward pass and introduces an implicit time-stepping scheme based on the Backward Differentiation Formula (BDF) during backpropagation. This design not only strengthens the model's extrapolation capacity but also facilitates more efficient and stable training with fewer data samples, especially for long-term predictions. Meanwhile, a causal training strategy is employed to circumvent the need for multi-stage training and to ensure efficient end-to-end optimization. The neural operator architecture possesses resolution-invariant properties, enabling the trained model to perform fast extrapolation on arbitrary spatial resolutions. We demonstrate the superior predictive performance of PMNO predictor across a diverse range of physical systems, including 2D linear system, modeling over irregular domain, complex-valued wave dynamics, and reaction-diffusion processes. Depending on the specific problem setting, various neural operator architectures, including FNO, DeepONet, and their variants, can be seamlessly integrated into the PMNO framework.

cs.LG↗

arXiv2025

Fostering Video Reasoning via Next-Event Prediction

Next-token prediction serves as the foundational learning task enabling reasoning in LLMs. But what should the learning task be when aiming to equip MLLMs with temporal reasoning capabilities over video inputs? Existing tasks such as video question answering often rely on annotations from humans or much stronger MLLMs, while video captioning tends to entangle temporal reasoning with spatial information. To address this gap, we propose next-event prediction (NEP), a learning task that harnesses future video segments as a rich, self-supervised signal to foster temporal reasoning. We segment each video into past and future frames: the MLLM takes the past frames as input and predicts a summary of events derived from the future frames, thereby encouraging the model to reason temporally in order to complete the task. To support this task, we curate V1-33K, a dataset comprising 33,000 automatically extracted video segments spanning diverse real-world scenarios. We further explore a range of video instruction-tuning strategies to study their effects on temporal reasoning. To evaluate progress, we introduce FutureBench to assess coherence in predicting unseen future events. Experiments validate that NEP offers a scalable and effective training paradigm for fostering temporal reasoning in MLLMs.

cs.CV↗

arXiv2025

Memory-Efficient LLM Training by Various-Grained Low-Rank Projection of Gradients

Building upon the success of low-rank adapter (LoRA), low-rank gradient projection (LoRP) has emerged as a promising solution for memory-efficient fine-tuning. However, existing LoRP methods typically treat each row of the gradient matrix as the default projection unit, leaving the role of projection granularity underexplored. In this work, we propose a novel framework, VLoRP, that extends low-rank gradient projection by introducing an additional degree of freedom for controlling the trade-off between memory efficiency and performance, beyond the rank hyper-parameter. Through this framework, we systematically explore the impact of projection granularity, demonstrating that finer-grained projections lead to enhanced stability and efficiency even under a fixed memory budget. Regarding the optimization for VLoRP, we present ProjFactor, an adaptive memory-efficient optimizer, that significantly reduces memory requirement while ensuring competitive performance, even in the presence of gradient accumulation. Additionally, we provide a theoretical analysis of VLoRP, demonstrating the descent and convergence of its optimization trajectory under both SGD and ProjFactor. Extensive experiments are conducted to validate our findings, covering tasks such as commonsense reasoning, MMLU, and GSM8K.

cs.LG↗

arXiv2025

NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation

3D molecule generation is crucial for drug discovery and material design. While prior efforts focus on 3D diffusion models for their benefits in modeling continuous 3D conformers, they overlook the advantages of 1D SELFIES-based Language Models (LMs), which can generate 100% valid molecules and leverage the billion-scale 1D molecule datasets. To combine these advantages for 3D molecule generation, we propose a foundation model -- NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation. NExT-Mol uses an extensively pretrained molecule LM for 1D molecule generation, and subsequently predicts the generated molecule's 3D conformers with a 3D diffusion model. We enhance NExT-Mol's performance by scaling up the LM's model size, refining the diffusion neural architecture, and applying 1D to 3D transfer learning. Notably, our 1D molecule LM significantly outperforms baselines in distributional similarity while ensuring validity, and our 3D diffusion model achieves leading performances in conformer prediction. Given these improvements in 1D and 3D modeling, NExT-Mol achieves a 26% relative improvement in 3D FCD for de novo 3D generation on GEOM-DRUGS, and a 13% average relative gain for conditional 3D generation on QM9-2014. Our codes and pretrained checkpoints are available at https://github.com/acharkq/NExT-Mol.

q-bio.QM↗

arXiv2025

LLMs Are Biased Towards Output Formats! Systematically Evaluating and Mitigating Output Format Bias of LLMs

We present the first systematic evaluation examining format bias in performance of large language models (LLMs). Our approach distinguishes between two categories of an evaluation metric under format constraints to reliably and accurately assess performance: one measures performance when format constraints are adhered to, while the other evaluates performance regardless of constraint adherence. We then define a metric for measuring the format bias of LLMs and establish effective strategies to reduce it. Subsequently, we present our empirical format bias evaluation spanning four commonly used categories -- multiple-choice question-answer, wrapping, list, and mapping -- covering 15 widely-used formats. Our evaluation on eight generation tasks uncovers significant format bias across state-of-the-art LLMs. We further discover that improving the format-instruction following capabilities of LLMs across formats potentially reduces format bias. Based on our evaluation findings, we study prompting and fine-tuning with synthesized format data techniques to mitigate format bias. Our methods successfully reduce the variance in ChatGPT's performance among wrapping formats from 235.33 to 0.71 (%$^2$).

cs.CL↗

arXiv2025

Getting More Juice Out of Your Data: Hard Pair Refinement Enhances Visual-Language Models Without Extra Data

Contrastive Language-Image Pre-training (CLIP) has become the standard for cross-modal image-text representation learning. Improving CLIP typically requires additional data and retraining with new loss functions, but these demands raise resource and time costs, limiting practical use. In this work, we introduce HELIP, a cost-effective strategy that improves CLIP models by exploiting challenging text-image pairs within existing datasets in continuous training. This eliminates the need for additional data or extensive retraining. Moreover, HELIP integrates effortlessly into current training pipelines with minimal code modifications, allowing for quick and seamless implementation. On comprehensive benchmarks, HELIP consistently boosts existing models. In particular, within just two epochs of training, it improves zero-shot classification accuracy on ImageNet for SLIP models pre-trained on CC3M, CC12M, and YFCC15M datasets by 3.05%, 4.47%, and 10.1% , respectively. In addition, on fine-grained classification datasets, HELIP improves the zero-shot performance of CLIP and SLIP by an average of 8.4% and 18.6%, and their linear probe performance by an average of 9.5% and 3.0%. The code is publicly available at: https://github.com/haonan3/HELIP-NACCL-2025.git.

cs.CV↗

arXiv2025

State-space models are accurate and efficient neural operators for dynamical systems

Physics-informed machine learning (PIML) has emerged as a promising alternative to classical methods for predicting dynamical systems, offering faster and more generalizable solutions. However, existing models, including recurrent neural networks (RNNs), transformers, and neural operators, face challenges such as long-time integration, long-range dependencies, chaotic dynamics, and extrapolation, to name a few. To this end, this paper introduces state-space models implemented in Mamba for accurate and efficient dynamical system operator learning. Mamba addresses the limitations of existing architectures by dynamically capturing long-range dependencies and enhancing computational efficiency through reparameterization techniques. To extensively test Mamba and compare against another 11 baselines, we introduce several strict extrapolation testbeds that go beyond the standard interpolation benchmarks. We demonstrate Mamba's superior performance in both interpolation and challenging extrapolation tasks. Mamba consistently ranks among the top models while maintaining the lowest computational cost and exceptional extrapolation capabilities. Moreover, we demonstrate the good performance of Mamba for a real-world application in quantitative systems pharmacology for assessing the efficacy of drugs in tumor growth under limited data scenarios. Taken together, our findings highlight Mamba's potential as a powerful tool for advancing scientific machine learning in dynamical systems modeling. (The code will be available at https://github.com/zheyuanhu01/State_Space_Model_Neural_Operator upon acceptance.)

cs.LG↗

arXiv2025

Stochastic Taylor Derivative Estimator: Efficient amortization for arbitrary differential operators

Optimizing neural networks with loss that contain high-dimensional and high-order differential operators is expensive to evaluate with back-propagation due to $\mathcal{O}(d^{k})$ scaling of the derivative tensor size and the $\mathcal{O}(2^{k-1}L)$ scaling in the computation graph, where $d$ is the dimension of the domain, $L$ is the number of ops in the forward computation graph, and $k$ is the derivative order. In previous works, the polynomial scaling in $d$ was addressed by amortizing the computation over the optimization process via randomization. Separately, the exponential scaling in $k$ for univariate functions ($d=1$) was addressed with high-order auto-differentiation (AD). In this work, we show how to efficiently perform arbitrary contraction of the derivative tensor of arbitrary order for multivariate functions, by properly constructing the input tangents to univariate high-order AD, which can be used to efficiently randomize any differential operator. When applied to Physics-Informed Neural Networks (PINNs), our method provides >1000$\times$ speed-up and >30$\times$ memory reduction over randomization with first-order AD, and we can now solve \emph{1-million-dimensional PDEs in 8 minutes on a single NVIDIA A100 GPU}. This work opens the possibility of using high-order differential operators in large-scale problems.

cs.LG↗

arXiv2024

Functional Risk Minimization

The field of Machine Learning has changed significantly since the 1970s. However, its most basic principle, Empirical Risk Minimization (ERM), remains unchanged. We propose Functional Risk Minimization~(FRM), a general framework where losses compare functions rather than outputs. This results in better performance in supervised, unsupervised, and RL experiments. In the FRM paradigm, for each data point $(x_i,y_i)$ there is function $f_{θ_i}$ that fits it: $y_i = f_{θ_i}(x_i)$. This allows FRM to subsume ERM for many common loss functions and to capture more realistic noise processes. We also show that FRM provides an avenue towards understanding generalization in the modern over-parameterized regime, as its objective can be framed as finding the simplest model that fits the training data.

cs.LG↗

arXiv2024

Memory-Efficient Gradient Unrolling for Large-Scale Bi-level Optimization

Bi-level optimization (BO) has become a fundamental mathematical framework for addressing hierarchical machine learning problems. As deep learning models continue to grow in size, the demand for scalable bi-level optimization solutions has become increasingly critical. Traditional gradient-based bi-level optimization algorithms, due to their inherent characteristics, are ill-suited to meet the demands of large-scale applications. In this paper, we introduce $\textbf{F}$orward $\textbf{G}$radient $\textbf{U}$nrolling with $\textbf{F}$orward $\textbf{F}$radient, abbreviated as $(\textbf{FG})^2\textbf{U}$, which achieves an unbiased stochastic approximation of the meta gradient for bi-level optimization. $(\text{FG})^2\text{U}$ circumvents the memory and approximation issues associated with classical bi-level optimization approaches, and delivers significantly more accurate gradient estimates than existing large-scale bi-level optimization approaches. Additionally, $(\text{FG})^2\text{U}$ is inherently designed to support parallel computing, enabling it to effectively leverage large-scale distributed computing systems to achieve significant computational efficiency. In practice, $(\text{FG})^2\text{U}$ and other methods can be strategically placed at different stages of the training process to achieve a more cost-effective two-phase paradigm. Further, $(\text{FG})^2\text{U}$ is easy to implement within popular deep learning frameworks, and can be conveniently adapted to address more challenging zeroth-order bi-level optimization scenarios. We provide a thorough convergence analysis and a comprehensive practical discussion for $(\text{FG})^2\text{U}$, complemented by extensive empirical evaluations, showcasing its superior performance in diverse large-scale bi-level optimization tasks. Code is available at https://github.com/ShenQianli/FG2U.

cs.LG↗

arXiv2024

Aligning Large Language Models with Human Opinions through Persona Selection and Value--Belief--Norm Reasoning

Reasoning and predicting human opinions with large language models (LLMs) is essential yet challenging. Current methods employ role-playing with personae but face two major issues: LLMs are sensitive to even a single irrelevant persona, skewing predictions by up to 30%, and LLMs fail to reason strategically over personae. We propose Chain-of-Opinion (COO), a simple four-step solution modeling which and how to reason with personae, inspired by the Value--Belief--Norm (VBN) theory. COO differentiates between explicit personae (demographics and ideology) and implicit personae (historical opinions), involves: (1) filtering irrelevant attributes from explicit personae, (2) ranking implicit personae into a preferential list for selecting top-k, (3) applying novel VBN reasoning to extract user environmental and personal value, belief, and norm variables for accurate and reliable predictions, and (4) iterating VBN reasoning with progressively larger lists of implicit personae to handle potential persona insufficiency. COO efficiently achieves new state-of-the-art opinion prediction via prompting with only 5 inference calls, improving prior techniques by up to 4%. Notably, fine-tuning LMs with COO data results in significantly better opinion-aligned models, by up to 23%.

cs.CL↗

arXiv2024

When Precision Meets Position: BFloat16 Breaks Down RoPE in Long-Context Training

Extending context window sizes allows large language models (LLMs) to process longer sequences and handle more complex tasks. Rotary Positional Embedding (RoPE) has become the de facto standard due to its relative positional encoding properties that benefit long-context training. However, we observe that using RoPE with BFloat16 format results in numerical issues, causing it to deviate from its intended relative positional encoding, especially in long-context scenarios. This issue arises from BFloat16's limited precision and accumulates as context length increases, with the first token contributing significantly to this problem. To address this, we develop AnchorAttention, a plug-and-play attention method that alleviates numerical issues caused by BFloat16, improves long-context capabilities, and speeds up training. AnchorAttention reduces unnecessary attention computations, maintains semantic coherence, and boosts computational efficiency by treating the first token as a shared anchor with a consistent position ID, making it visible to all documents within the training context. Experiments on three types of LLMs demonstrate that AnchorAttention significantly improves long-context performance and reduces training time by over 50\% compared to standard full attention mechanisms, while preserving the original LLM's capabilities on general tasks. Our code is available at https://github.com/haonan3/AnchorContext.

cs.CL↗

arXiv2024

A Dual-Perspective Approach to Evaluating Feature Attribution Methods

Feature attribution methods attempt to explain neural network predictions by identifying relevant features. However, establishing a cohesive framework for assessing feature attribution remains a challenge. There are several views through which we can evaluate attributions. One principal lens is to observe the effect of perturbing attributed features on the model's behavior (i.e., faithfulness). While providing useful insights, existing faithfulness evaluations suffer from shortcomings that we reveal in this paper. In this work, we propose two new perspectives within the faithfulness paradigm that reveal intuitive properties: soundness and completeness. Soundness assesses the degree to which attributed features are truly predictive features, while completeness examines how well the resulting attribution reveals all the predictive features. The two perspectives are based on a firm mathematical foundation and provide quantitative metrics that are computable through efficient algorithms. We apply these metrics to mainstream attribution methods, offering a novel lens through which to analyze and compare feature attribution methods.

cs.LG↗

arXiv2024

How do Large Language Models Handle Multilingualism?

Large language models (LLMs) have demonstrated impressive capabilities across diverse languages. This study explores how LLMs handle multilingualism. Based on observed language ratio shifts among layers and the relationships between network structures and certain capabilities, we hypothesize the LLM's multilingual workflow ($\texttt{MWork}$): LLMs initially understand the query, converting multilingual inputs into English for task-solving. In the intermediate layers, they employ English for thinking and incorporate multilingual knowledge with self-attention and feed-forward structures, respectively. In the final layers, LLMs generate responses aligned with the original language of the query. To verify $\texttt{MWork}$, we introduce Parallel Language-specific Neuron Detection ($\texttt{PLND}$) to identify activated neurons for inputs in different languages without any labeled data. Using $\texttt{PLND}$, we validate $\texttt{MWork}$ through extensive experiments involving the deactivation of language-specific neurons across various layers and structures. Moreover, $\texttt{MWork}$ allows fine-tuning of language-specific neurons with a small dataset, enhancing multilingual abilities in a specific language without compromising others. This approach results in an average improvement of $3.6\%$ for high-resource languages and $2.3\%$ for low-resource languages across all tasks with just $400$ documents.

cs.CL↗

arXiv2024

Accelerating Greedy Coordinate Gradient and General Prompt Optimization via Probe Sampling

Safety of Large Language Models (LLMs) has become a critical issue given their rapid progresses. Greedy Coordinate Gradient (GCG) is shown to be effective in constructing adversarial prompts to break the aligned LLMs, but optimization of GCG is time-consuming. To reduce the time cost of GCG and enable more comprehensive studies of LLM safety, in this work, we study a new algorithm called $\texttt{Probe sampling}$. At the core of the algorithm is a mechanism that dynamically determines how similar a smaller draft model's predictions are to the target model's predictions for prompt candidates. When the target model is similar to the draft model, we rely heavily on the draft model to filter out a large number of potential prompt candidates. Probe sampling achieves up to $5.6$ times speedup using Llama2-7b-chat and leads to equal or improved attack success rate (ASR) on the AdvBench. Furthermore, probe sampling is also able to accelerate other prompt optimization techniques and adversarial methods, leading to acceleration of $1.8\times$ for AutoPrompt, $2.4\times$ for APE and $2.4\times$ for AutoDAN.

cs.CL↗

arXiv2024

Reasoning Robustness of LLMs to Adversarial Typographical Errors

Large Language Models (LLMs) have demonstrated impressive capabilities in reasoning using Chain-of-Thought (CoT) prompting. However, CoT can be biased by users' instruction. In this work, we study the reasoning robustness of LLMs to typographical errors, which can naturally occur in users' queries. We design an Adversarial Typo Attack ($\texttt{ATA}$) algorithm that iteratively samples typos for words that are important to the query and selects the edit that is most likely to succeed in attacking. It shows that LLMs are sensitive to minimal adversarial typographical changes. Notably, with 1 character edit, Mistral-7B-Instruct's accuracy drops from 43.7% to 38.6% on GSM8K, while with 8 character edits the performance further drops to 19.2%. To extend our evaluation to larger and closed-source LLMs, we develop the $\texttt{R$^2$ATA}$ benchmark, which assesses models' $\underline{R}$easoning $\underline{R}$obustness to $\underline{\texttt{ATA}}$. It includes adversarial typographical questions derived from three widely used reasoning datasets-GSM8K, BBH, and MMLU-by applying $\texttt{ATA}$ to open-source LLMs. $\texttt{R$^2$ATA}$ demonstrates remarkable transferability and causes notable performance drops across multiple super large and closed-source LLMs.

cs.CL↗

arXiv2024

Multi-expert Prompting Improves Reliability, Safety, and Usefulness of Large Language Models

We present Multi-expert Prompting, a novel enhancement of ExpertPrompting (Xu et al., 2023), designed to improve the large language model (LLM) generation. Specifically, it guides an LLM to fulfill an input instruction by simulating multiple experts, aggregating their responses, and selecting the best among individual and aggregated responses. This process is performed in a single chain of thoughts through our seven carefully designed subtasks derived from the Nominal Group Technique (Ven and Delbecq, 1974), a well-established decision-making framework. Our evaluations demonstrate that Multi-expert Prompting significantly outperforms ExpertPrompting and comparable baselines in enhancing the truthfulness, factuality, informativeness, and usefulness of responses while reducing toxicity and hurtfulness. It further achieves state-of-the-art truthfulness by outperforming the best baseline by 8.69% with ChatGPT. Multi-expert Prompting is efficient, explainable, and highly adaptable to diverse scenarios, eliminating the need for manual prompt construction.

cs.CL↗