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Deep Learning · Algorithms

Jörg Franke, Michael Hefenbrock, Gregor Koehler, Frank Hutter

Regularization is a critical component in deep learning. The most commonly used approach, weight decay, applies a constant penalty coefficient uniformly across all parameters. This may be overly restrictive for some parameters, while insufficient for others. To address this, we present Constrained Parameter Regularization (CPR) as an alternative to traditional weight decay. Unlike the uniform application of a single penalty, CPR enforces an upper bound on a statistical measure, such as the L$_2$-norm, of individual parameter matrices. Consequently, learning becomes a constraint optimization problem, which we tackle using an adaptation of the augmented Lagrangian method. CPR introduces only a minor runtime overhead and only requires setting an upper bound. We propose simple yet efficient mechanisms for initializing this bound, making CPR rely on no hyperparameter or one, akin to weight decay. Our empirical studies on computer vision and language modeling tasks demonstrate CPR's effectiveness. The results show that CPR can outperform traditional weight decay and increase performance in pre-training and fine-tuning.

Rilyn Han, Jiawen Chen, Yixin Liu, Arman Cohan

Evaluating multilingual summarization evaluation metrics, i.e., meta-evaluation, is challenging because of the difficulty of human annotation collection. Therefore, we investigate an efficient multilingual meta-evaluation framework that uses machine translation systems to transform a monolingual meta-evaluation dataset into multilingual versions. To this end, we introduce a statistical test to verify the transformed dataset quality by checking the meta-evaluation result consistency on the original dataset and back-translated dataset. With this quality verification method, we transform an existing English summarization meta-evaluation dataset, RoSE, into 30 languages, and conduct a multilingual meta-evaluation of several representative automatic evaluation metrics. In our meta-evaluation, we find that metric performance varies in different languages and neural metrics generally outperform classical text-matching-based metrics in non-English languages. Moreover, we identify a two-stage evaluation method with superior performance, which first translates multilingual texts into English and then performs evaluation. We make the transformed datasets publicly available to facilitate future research.

Ashutosh Sathe, Sunita Sarawagi

Maximizing the likelihood of the next token is an established, statistically sound objective for pre-training language models. In this paper we show that we can train better models faster by pre-aggregating the corpus with a collapsed n-gram distribution. Previous studies have proposed corpus-level n-gram statistics as a regularizer; however, the construction and querying of such n-grams, if done naively, prove to be costly and significantly impede training speed, thereby limiting their application in modern large language model pre-training.We introduce an alternative compact representation of the next token distribution that, in expectation, aligns with the complete n-gram distribution while markedly reducing variance across mini-batches compared to the standard next-token loss. Empirically, we demonstrate that both the n-gram regularized model and our approximation yield substantial improvements in model quality and convergence rate compared to existing methods. Furthermore, our approximation facilitates scalability of gains to larger datasets and models compared to the straightforward n-gram regularization method.

Xiao Liu, Zirui Wu, Xueqing Wu, Pan Lu, Kai-Wei Chang, Yansong Feng

Quantitative reasoning is a critical skill to analyze data, yet the assessment of such ability remains limited. To address this gap, we introduce the Quantitative Reasoning with Data (QRData) benchmark, aiming to evaluate Large Language Models’ capability in statistical and causal reasoning with real-world data. The benchmark comprises a carefully constructed dataset of 411 questions accompanied by data sheets from textbooks, online learning materials, and academic papers. To compare models’ quantitative reasoning abilities on data and text, we enrich the benchmark with an auxiliary set of 290 text-only questions, namely QRText. We evaluate natural language reasoning, program-based reasoning, and agent reasoning methods including Chain-of-Thought, Program-of-Thoughts, ReAct, and code interpreter assistants on diverse models. The strongest model GPT-4 achieves an accuracy of 58%, which has much room for improvement. Among open-source models, Deepseek-coder-instruct, a code LLM pretrained on 2T tokens, gets the highest accuracy of 37%. Analysis reveals that models encounter difficulties in data analysis and causal reasoning, and struggle in using causal knowledge and provided data simultaneously. Code and data are in https://github.com/xxxiaol/QRData.

Yubing Ren, Ping Guo, Yanan Cao, Wei Ma

The widespread adoption of Large Language Models (LLMs) has led to an increase in AI-generated text on the Internet, presenting a crucial challenge to differentiate AI-created content from human-written text. This challenge is critical to prevent issues of authenticity, trust, and potential copyright violations. Current research focuses on watermarking LLM-generated text, but traditional techniques struggle to balance robustness with text quality. We introduce a novel watermarking approach, Robust and Imperceptible Watermarking (RIW) for LLMs, which leverages token prior probabilities to improve detectability and maintain watermark imperceptibility. RIW methodically embeds watermarks by partitioning selected tokens into two distinct groups based on their prior probabilities and employing tailored strategies for each group. In the detection stage, the RIW method employs the ‘voted z-test’ to provide a statistically robust framework to identify the presence of a watermark accurately. The effectiveness of RIW is evaluated across three key dimensions: success rate, text quality, and robustness against removal attacks. Our experimental results on various LLMs, including GPT2-XL, OPT-1.3B, and LLaMA2-7B, indicate that RIW surpasses existing models, and also exhibits increased robustness against various attacks and good imperceptibility, thus promoting the responsible use of LLMs.

Biao Yi, Sishuo Chen, Yiming Li, Tong Li, Baolei Zhang, Zheli Liu

Backdoor attacks pose an increasingly severe security threat to Deep Neural Networks (DNNs) during their development stage. In response, backdoor sample purification has emerged as a promising defense mechanism, aiming to eliminate backdoor triggers while preserving the integrity of the clean content in the samples. However, existing approaches have been predominantly focused on the word space, which are ineffective against feature-space triggers and significantly impair performance on clean data. To address this, we introduce a universal backdoor defense that purifies backdoor samples in the activation space by drawing abnormal activations towards optimized minimum clean activation distribution intervals. The advantages of our approach are twofold: (1) By operating in the activation space, our method captures from surface-level information like words to higher-level semantic concepts such as syntax, thus counteracting diverse triggers; (2) the fine-grained continuous nature of the activation space allows for more precise preservation of clean content while removing triggers. Furthermore, we propose a detection module based on statistical information of abnormal activations, to achieve a better trade-off between clean accuracy and defending performance. Extensive experiments on diverse datasets and against diverse attacks (including syntax and style attacks) demonstrate that our defense achieves state-of-the-art performance.

Junjie Chen, Xiangheng He, Danushka Bollegala, Yusuke Miyao

Unsupervised constituency parsing focuses on identifying word sequences that form a syntactic unit (i.e., constituents) in target sentences. Linguists identify the constituent by evaluating a set of Predicate-Argument Structure (PAS) equivalent sentences where we find the constituent appears more frequently than non-constituents (i.e., the constituent corresponds to a frequent word sequence within the sentence set). However, such frequency information is unavailable in previous parsing methods that identify the constituent by observing sentences with diverse PAS. In this study, we empirically show that constituents correspond to frequent word sequences in the PAS-equivalent sentence set. We propose a frequency-based parser, span-overlap, that (1) computes the span-overlap score as the word sequence’s frequency in the PAS-equivalent sentence set and (2) identifies the constituent structure by finding a constituent tree with the maximum span-overlap score. The parser achieves state-of-the-art level parsing accuracy, outperforming existing unsupervised parsers in eight out of ten languages. Additionally, we discover a multilingual phenomenon: participant-denoting constituents tend to have higher span-overlap scores than equal-length event-denoting constituents, meaning that the former tend to appear more frequently in the PAS-equivalent sentence set than the latter. The phenomenon indicates a statistical difference between the two constituent types, laying the foundation for future labeled unsupervised parsing research.

Dongyang Li, Junbing Yan, Taolin Zhang, Chengyu Wang, Xiaofeng He, Longtao Huang, Hui Xue’, Jun Huang

Retrieval augmented generation (RAG) exhibits outstanding performance in promoting the knowledge capabilities of large language models (LLMs) with retrieved documents related to user queries. However, RAG only focuses on improving the response quality of LLMs via enhancing queries indiscriminately with retrieved information, paying little attention to what type of knowledge LLMs really need to answer original queries more accurately. In this paper, we suggest that long-tail knowledge is crucial for RAG as LLMs have already remembered common world knowledge during large-scale pre-training. Based on our observation, we propose a simple but effective long-tail knowledge detection method for LLMs. Specifically, the novel Generative Expected Calibration Error (GECE) metric is derived to measure the “long-tailness” of knowledge based on both statistics and semantics. Hence, we retrieve relevant documents and infuse them into the model for patching knowledge loopholes only when the input query relates to long-tail knowledge. Experiments show that, compared to existing RAG pipelines, our method achieves over 4x speedup in average inference time and consistent performance improvement in downstream tasks.

Qisen Yang, Zekun Wang, Honghui Chen, Shenzhi Wang, Yifan Pu, Xin Gao, Wenhao Huang, Shiji Song, Gao Huang

Psychological measurement is essential for mental health, self-understanding, and personal development. Traditional methods, such as self-report scales and psychologist interviews, often face challenges with engagement and accessibility. While game-based and LLM-based tools have been explored to improve user interest and automate assessment, they struggle to balance engagement with generalizability. In this work, we propose PsychoGAT (Psychological Game AgenTs) to achieve a generic gamification of psychological assessment. The main insight is that powerful LLMs can function both as adept psychologists and innovative game designers. By incorporating LLM agents into designated roles and carefully managing their interactions, PsychoGAT can transform any standardized scales into personalized and engaging interactive fiction games. To validate the proposed method, we conduct psychometric evaluations to assess its effectiveness and employ human evaluators to examine the generated content across various psychological constructs, including depression, cognitive distortions, and personality traits. Results demonstrate that PsychoGAT serves as an effective assessment tool, achieving statistically significant excellence in psychometric metrics such as reliability, convergent validity, and discriminant validity. Moreover, human evaluations confirm PsychoGAT’s enhancements in content coherence, interactivity, interest, immersion, and satisfaction.

Yilong Chen, Guoxia Wang, Junyuan Shang, Shiyao Cui, Zhenyu Zhang, Tingwen Liu, Shuohuan Wang, Yu Sun, Dianhai Yu, Hua Wu

Large Language Models (LLMs) have ignited an innovative surge of AI applications, marking a new era of exciting possibilities equipped with extended context windows. However, hosting these models is cost-prohibitive mainly due to the extensive memory consumption of KV Cache involving long-context modeling. Despite several works proposing to evict unnecessary tokens from the KV Cache, most of them rely on the biased local statistics of accumulated attention scores and report performance using unconvincing metric like perplexity on inadequate short-text evaluation. In this paper, we propose NACL, a general framework for long-context KV cache eviction that achieves more optimal and efficient eviction in a single operation during the encoding phase. Due to NACL’s efficiency, we combine more accurate attention score statistics in Proxy-Tokens Eviction with the diversified random eviction strategy of Random Eviction, aiming to alleviate the issue of attention bias and enhance the robustness in maintaining pivotal tokens for long-context modeling tasks. Notably, our method significantly improves the performance on short- and long-text tasks by 80% and 76% respectively, reducing KV Cache by up to 5\times with over 95% performance maintenance. Code available at https://github.com/PaddlePaddle/Research/tree/master/NLP/ACL2024-NACL.

Xiaoling Zhou, Wei Ye, Yidong Wang, Chaoya Jiang, Zhemg Lee, Rui Xie, Shikun Zhang

The emergence of in-context learning (ICL) enables large pre-trained language models (PLMs) to make predictions for unseen inputs without updating parameters. Despite its potential, ICL’s effectiveness heavily relies on the quality, quantity, and permutation of demonstrations, commonly leading to suboptimal and unstable performance. In this paper, we tackle this challenge for the first time from the perspective of demonstration augmentation. Specifically, we start with enriching representations of demonstrations by leveraging their deep feature distribution. We then theoretically reveal that when the number of augmented copies approaches infinity, the augmentation is approximately equal to a novel logit calibration mechanism integrated with specific statistical properties. This insight results in a simple yet highly efficient method that significantly improves the average and worst-case accuracy across diverse PLMs and tasks. Moreover, our method effectively reduces performance variance among varying demonstrations, permutations, and templates, and displays the capability to address imbalanced class distributions.

Tom Kocmi, Vilém Zouhar, Christian Federmann, Matt Post

Ten years ago a single metric, BLEU, governed progress in machine translation research. For better or worse, there is no such consensus today, and consequently it is difficult for researchers to develop and retain intuitions about metric deltas that drove earlier research and deployment decisions. This paper investigates the “dynamic range” of a number of modern metrics in an effort to provide a collective understanding of the meaning of differences in scores both within and among metrics; in other words, we ask “what point difference x in metric y is required between two systems for humans to notice?”. We conduct our evaluation on a new large dataset, ToShip23, using it to discover deltas at which metrics achieve system-level differences that are meaningful to humans, which we measure by pairwise system accuracy. We additionally show that this method of establishing delta-accuracy is more stable than the standard use of statistical p-values in regards to testset size. Where data size permits, we also explore the effect of metric deltas and accuracy across finer-grained features such as translation direction, domain, and system closeness.

Social Aspects · Privacy-preserving Statistics and Machine Learning

Matthieu Meeus, Igor Shilov, Manuel Faysse, Yves-Alexandre de Montjoye

Questions of fair use of copyright-protected content to train Large Language Models (LLMs) are being actively debated. Document-level inference has been proposed as a new task: inferring from black-box access to the trained model whether a piece of content has been seen during training. SOTA methods however rely on naturally occurring memorization of (part of) the content. While very effective against models that memorize significantly, we hypothesize - and later confirm - that they will not work against models that do not naturally memorize, e.g. medium-size 1B models. We here propose to use copyright traps, the inclusion of fictitious entries in original content, to detect the use of copyrighted materials in LLMs with a focus on models where memorization does not naturally occur. We carefully design a randomized controlled experimental setup, inserting traps into original content (books) and train a 1.3B LLM from scratch. We first validate that the use of content in our target model would be undetectable using existing methods. We then show, contrary to intuition, that even medium-length trap sentences repeated a significant number of times (100) are not detectable using existing methods. However, we show that longer sequences repeated a large number of times can be reliably detected (AUC=0.75) and used as copyright traps. Beyond copyright applications, our findings contribute to the study of LLM memorization: the randomized controlled setup enables us to draw causal relationships between memorization and certain sequence properties such as repetition in model training data and perplexity.

Miscellaneous Aspects of Machine Learning · Kernel methods

Vladimir Kostic, Karim Lounici, Prune Inzerilli, Pietro Novelli, Massimiliano Pontil

We study the problem of forecasting the evolution of a function of the state (observable) of a discrete ergodic dynamical system over multiple time steps. The elegant theory of Koopman and transfer operators can be used to evolve any such function forward in time. However, their estimators are usually unreliable in long-term forecasting. We show how classical techniques of eigenvalue deflation from operator theory and feature centering from statistics can be exploited to enhance standard estimators. We develop a novel technique to derive high probability bounds on powers of empirical estimators. Our approach, rooted in the stability _theory of non-normal operators_, allows us to establish uniform in time bounds for the forecasting error, which hold even on _infinite time horizons_. We further show that our approach can be seamlessly employed to forecast future state distributions from an initial one, with provably uniform error bounds. Numerical experiments illustrate the advantages of our approach in practice.

Miscellaneous Aspects of Machine Learning · Causality

Toru Shirakawa, Yi Li, Yulun Wu, Sky Qiu, Yuxuan Li, Mingduo Zhao, Hiroyasu Iso, Mark van der Laan

We propose Deep Longitudinal Targeted Minimum Loss-based Estimation (Deep LTMLE), a novel approach to estimate the counterfactual mean of outcome under dynamic treatment policies in longitudinal problem settings. Our approach utilizes a transformer architecture with heterogeneous type embedding trained using temporal-difference learning. After obtaining an initial estimate using the transformer, following the targeted minimum loss-based likelihood estimation (TMLE) framework, we statistically corrected for the bias commonly associated with machine learning algorithms. Furthermore, our method also facilitates statistical inference by enabling the provision of 95% confidence intervals grounded in asymptotic statistical theory. Simulation results demonstrate our method's superior performance over existing approaches, particularly in complex, long time-horizon scenarios. It remains effective in small-sample, short-duration contexts, matching the performance of asymptotically efficient estimators. To demonstrate our method in practice, we applied our method to estimate counterfactual mean outcomes for standard versus intensive blood pressure management strategies in a real-world cardiovascular epidemiology cohort study.

Applications · Chemistry and Drug Discovery

Lirong Wu, Yijun Tian, Haitao Lin, Yufei Huang, Siyuan Li, Nitesh Chawla, Stan Z Li

Protein-protein bindings play a key role in a variety of fundamental biological processes, and thus predicting the effects of amino acid mutations on protein-protein binding is crucial. To tackle the scarcity of annotated mutation data, pre-training with massive unlabeled data has emerged as a promising solution. However, this process faces a series of challenges: (1) complex higher-order dependencies among multiple (more than paired) structural scales have not yet been fully captured; (2) it is rarely explored how mutations alter the local conformation of the surrounding microenvironment; (3) pre-training is costly, both in data size and computational burden. In this paper, we first construct a hierarchical prompt codebook to record common microenvironmental patterns at different structural scales independently. Then, we develop a novel codebook pre-training task, namely masked microenvironment modeling, to model the joint distribution of each mutation with their residue types, angular statistics, and local conformational changes in the microenvironment. With the constructed prompt codebook, we encode the microenvironment around each mutation into multiple hierarchical prompts and combine them to flexibly provide information to wild-type and mutated protein complexes about their microenvironmental differences. Such a hierarchical prompt learning framework has demonstrated superior performance and training efficiency over state-of-the-art pre-training-based methods in mutation effect prediction and a case study of optimizing human antibodies against SARS-CoV-2.

Miscellaneous Aspects of Machine Learning · Kernel methods

Lukas Gruber, Markus Holzleitner, Johannes Lehner, Sepp Hochreiter, Werner Zellinger

Estimating the ratio of two probability densities from finitely many samples, is a central task in machine learning and statistics. In this work, we show that a large class of kernel methods for density ratio estimation suffers from error saturation, which prevents algorithms from achieving fast error convergence rates on highly regular learning problems. To resolve saturation, we introduce iterated regularization in density ratio estimation to achieve fast error rates. Our methods outperform its non-iteratively regularized versions on benchmarks for density ratio estimation as well as on large-scale evaluations for importance-weighted ensembling of deep unsupervised domain adaptation models.

Probabilistic Methods · Monte Carlo and Sampling Methods

Angus Phillips, Hai-Dang Dau, Michael Hutchinson, Valentin De Bortoli, George Deligiannidis, Arnaud Doucet

Denoising diffusion models have become ubiquitous for generative modeling. The core idea is to transport the data distribution to a Gaussian by using a diffusion. Approximate samples from the data distribution are then obtained by estimating the time-reversal of this diffusion using score matching ideas. We follow here a similar strategy to sample from unnormalized probability densities and compute their normalizing constants. However, the time-reversed diffusion is here simulated by using an original iterative particle scheme relying on a novel score matching loss. Contrary to standard denoising diffusion models, the resulting Particle Denoising Diffusion Sampler (PDDS) provides asymptotically consistent estimates under mild assumptions. We demonstrate PDDS on multimodal and high dimensional sampling tasks.

Probabilistic Methods · Monte Carlo and Sampling Methods

Yifeng Tian, Nishant Panda, Yen Ting Lin

We present the Liouville Flow Importance Sampler (LFIS), an innovative flow-based model for generating samples from unnormalized density functions. LFIS learns a time-dependent velocity field that deterministically transports samples from a simple initial distribution to a complex target distribution, guided by a prescribed path of annealed distributions. The training of LFIS utilizes a unique method that enforces the structure of a derived partial differential equation to neural networks modeling velocity fields. By considering the neural velocity field as an importance sampler, sample weights can be computed through accumulating errors along the sample trajectories driven by neural velocity fields, ensuring unbiased and consistent estimation of statistical quantities. We demonstrate the effectiveness of LFIS through its application to a range of benchmark problems, on many of which LFIS achieved state-of-the-art performance.

Deep Learning

Jialong Guo, Xinghao Chen, Yehui Tang, Yunhe Wang

Transformers have become foundational architectures for both natural language and computer vision tasks. However, the high computational cost makes it quite challenging to deploy on resource-constraint devices. This paper investigates the computational bottleneck modules of efficient transformer, *i.e.*, normalization layers and attention modules. LayerNorm is commonly used in transformer architectures but is not computational friendly due to statistic calculation during inference. However, replacing LayerNorm with more efficient BatchNorm in transformer often leads to inferior performance and collapse in training. To address this problem, we propose a novel method named PRepBN to progressively replace LayerNorm with re-parameterized BatchNorm in training. Moreover, we propose a simplified linear attention (SLA) module that is simple yet effective to achieve strong performance. Extensive experiments on image classification as well as object detection demonstrate the effectiveness of our proposed method. For example, our SLAB-Swin obtains $83.6\%$ top-1 accuracy on ImageNet-1K with $16.2$ms latency, which is $2.4$ms less than that of Flatten-Swin with $0.1\%$ higher accuracy. We also evaluated our method for language modeling task and obtain comparable performance and lower latency. Codes are publicly available at https://github.com/xinghaochen/SLAB and https://github.com/mindspore-lab/models/tree/master/research/huawei-noah/SLAB.