ICLR 2024 Papers

International Conference on Learning Representations

Decision breakdown

2,260papers

Counted from the official paper list; may differ slightly from the number the conference announced.

  • Oral
    863.8%
  • Spotlight
    36716.2%
  • Poster
    1,80780.0%

Browse all papers

DRSM: De-Randomized Smoothing on Malware Classifier Providing Certified Robustness

Shoumik Saha, Wenxiao Wang, Yigitcan Kaya, Soheil Feizi, Tudor Dumitras

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Machine Learning (ML) models have been utilized for malware detection for over two decades. Consequently, this ignited an ongoing arms race between malware authors and antivirus systems, compelling researchers to propose defenses for malware-detection models against evasion attacks. However, most if not all existing defenses against evasion attacks suffer from sizable performance degradation and/or can defend against only specific attacks, which makes them less practical in real-world settings. In this work, we develop a certified defense, DRSM (De-Randomized Smoothed MalConv), by redesigning the *de-randomized smoothing* technique for the domain of malware detection. Specifically, we propose a *window ablation* scheme to provably limit the impact of adversarial bytes while maximally preserving local structures of the executables. After showing how DRSM is theoretically robust against attacks with contiguous adversarial bytes, we verify its performance and certified robustness experimentally, where we observe only marginal accuracy drops as the cost of robustness. To our knowledge, we are the first to offer certified robustness in the realm of static detection of malware executables. More surprisingly, through evaluating DRSM against $9$ empirical attacks of different types, we observe that the proposed defense is empirically robust to some extent against a diverse set of attacks, some of which even fall out of the scope of its original threat model. In addition, we collected $15.5K$ recent benign raw executables from diverse sources, which will be made public as a dataset called PACE (Publicly Accessible Collection(s) of Executables) to alleviate the scarcity of publicly available benign datasets for studying malware detection and provide future research with more representative data of the time. Our code and dataset are available at - https://github.com/ShoumikSaha/DRSM

Poster
Constructing Adversarial Examples for Vertical Federated Learning: Optimal Client Corruption through Multi-Armed Bandit

Duanyi YAO, Songze Li, Ye XUE, Jin Liu

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Vertical federated learning (VFL), where each participating client holds a subset of data features, has found numerous applications in finance, healthcare, and IoT systems. However, adversarial attacks, particularly through the injection of adversarial examples (AEs), pose serious challenges to the security of VFL models. In this paper, we investigate such vulnerabilities through developing a novel attack to disrupt the VFL inference process, under a practical scenario where the adversary is able to *adaptively corrupt a subset of clients*. We formulate the problem of finding optimal attack strategies as an online optimization problem, which is decomposed into an inner problem of adversarial example generation (AEG) and an outer problem of corruption pattern selection (CPS). Specifically, we establish the equivalence between the formulated CPS problem and a multi-armed bandit (MAB) problem, and propose the Thompson sampling with Empirical maximum reward (E-TS) algorithm for the adversary to efficiently identify the optimal subset of clients for corruption. The key idea of E-TS is to introduce an estimation of the expected maximum reward for each arm, which helps to specify a small set of *competitive arms*, on which the exploration for the optimal arm is performed. This significantly reduces the exploration space, which otherwise can quickly become prohibitively large as the number of clients increases. We analytically characterize the regret bound of E-TS, and empirically demonstrate its capability of efficiently revealing the optimal corruption pattern with the highest attack success rate, under various datasets of popular VFL tasks.

Poster
Fantastic Gains and Where to Find Them: On the Existence and Prospect of General Knowledge Transfer between Any Pretrained Model

Karsten Roth, Lukas Thede, A. Sophia Koepke, Oriol Vinyals, Olivier J Henaff, Zeynep Akata

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Training deep networks requires various design decisions regarding for instance their architecture, data augmentation, or optimization. In this work, we find these training variations to result in networks learning unique feature sets from the data. Using public model libraries comprising thousands of models trained on canonical datasets like ImageNet, we observe that for arbitrary pairings of pretrained models, one model extracts significant data context unavailable in the other – independent of overall performance. Given any arbitrary pairing of pretrained models and no external rankings (such as separate test sets, e.g. due to data privacy), we investigate if it is possible to transfer such "complementary" knowledge from one model to another without performance degradation – a task made particularly difficult as additional knowledge can be contained in stronger, equiperformant or weaker models. Yet facilitating robust transfer in scenarios agnostic to pretrained model pairings would unlock auxiliary gains and knowledge fusion from any model repository without restrictions on model and problem specifics - including from weaker, lower-performance models. This work therefore provides an initial, in-depth exploration on the viability of such general-purpose knowledge transfer. Across large-scale experiments, we first reveal the shortcomings of standard knowledge distillation techniques, and then propose a much more general extension through data partitioning for successful transfer between nearly all pretrained models, which we show can also be done unsupervised. Finally, we assess both the scalability and impact of fundamental model properties on successful model-agnostic knowledge transfer.

Spotlight
Policy Rehearsing: Training Generalizable Policies for Reinforcement Learning

Chengxing Jia, Chenxiao Gao, Hao Yin, Fuxiang Zhang, Xiong-Hui Chen, Tian Xu, Lei Yuan, Zongzhang Zhang, Zhi-Hua Zhou, Yang Yu

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Human beings can make adaptive decisions in a preparatory manner, i.e., by making preparations in advance, which offers significant advantages in scenarios where both online and offline experiences are expensive and limited. Meanwhile, current reinforcement learning methods commonly rely on numerous environment interactions but hardly obtain generalizable policies. In this paper, we introduce the idea of \textit{rehearsal} into policy optimization, where the agent plans for all possible outcomes in mind and acts adaptively according to actual responses from the environment. To effectively rehearse, we propose ReDM, an algorithm that generates a diverse and eligible set of dynamics models and then rehearse the policy via adaptive training on the generated model set. Rehearsal enables the policy to make decision plans for various hypothetical dynamics and to naturally generalize to previously unseen environments. Our experimental results demonstrate that ReDM is capable of learning a valid policy solely through rehearsal, even with \emph{zero} interaction data. We further extend ReDM to scenarios where limited or mismatched interaction data is available, and our experimental results reveal that ReDM produces high-performing policies compared to other offline RL baselines.

Poster
Sentence-level Prompts Benefit Composed Image Retrieval

Yang Bai, Xinxing Xu, Yong Liu, Salman Khan, Fahad Khan, Wangmeng Zuo, Rick Siow Mong Goh, Chun-Mei Feng

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Composed image retrieval (CIR) is the task of retrieving specific images by using a query that involves both a reference image and a relative caption. Most existing CIR models adopt the late-fusion strategy to combine visual and language features. Besides, several approaches have also been suggested to generate a pseudo-word token from the reference image, which is further integrated into the relative caption for CIR. However, these pseudo-word-based prompting methods have limitations when target image encompasses complex changes on reference image, e.g., object removal and attribute modification. In this work, we demonstrate that learning an appropriate sentence-level prompt for the relative caption (SPRC) is sufficient for achieving effective composed image retrieval. Instead of relying on pseudo- word-based prompts, we propose to leverage pretrained V-L models, e.g., BLIP-2, to generate sentence-level prompts. By concatenating the learned sentence-level prompt with the relative caption, one can readily use existing text-based image retrieval models to enhance CIR performance. Furthermore, we introduce both image-text contrastive loss and text prompt alignment loss to enforce the learning of suitable sentence-level prompts. Experiments show that our proposed method performs favorably against the state-of-the-art CIR methods on the Fashion-IQ and CIRR datasets.

Spotlight
DENEVIL: TOWARDS DECIPHERING AND NAVIGATING THE ETHICAL VALUES OF LARGE LANGUAGE MODELS VIA INSTRUCTION LEARNING

Shitong Duan, Xiaoyuan Yi, Peng Zhang, Tun Lu, Xing Xie, Ning Gu

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Large Language Models (LLMs) have made unprecedented breakthroughs, yet their increasing integration into everyday life might raise societal risks due to generated unethical content. Despite extensive study on specific issues like bias, the intrinsic values of LLMs remain largely unexplored from a moral philosophy perspective. This work delves into ethical values utilizing Moral Foundation Theory. Moving beyond conventional discriminative evaluations with poor reliability, we propose DeNEVIL, a novel prompt generation algorithm tailored to dynamically exploit LLMs’ value vulnerabilities and elicit the violation of ethics in a generative manner, revealing their underlying value inclinations. On such a basis, we construct MoralPrompt, a high-quality dataset comprising 2,397 prompts covering 500+ value principles, and then benchmark the intrinsic values across a spectrum of LLMs. We discovered that most models are essentially misaligned, necessitating further ethical value alignment. In response, we develop VILMO, an in-context alignment method that substantially enhances the value compliance of LLM outputs by learning to generate appropriate value instructions, outperforming existing competitors. Our methods are suitable for black-box and open-source models, offering a promising initial step in studying the ethical values of LLMs.

Poster
To the Cutoff... and Beyond? A Longitudinal Perspective on LLM Data Contamination

Manley Roberts, Himanshu Thakur, Christine Herlihy, Colin White, Samuel Dooley

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Recent claims about the impressive abilities of large language models (LLMs) are often supported by evaluating publicly available benchmarks. Since LLMs train on wide swaths of the internet, this practice raises concerns of data contamination, i.e., evaluating on examples that are explicitly or implicitly included in the training data. Data contamination remains notoriously challenging to measure and mitigate, even with partial attempts like controlled experimentation of training data, canary strings, or embedding similarities. In this work, we conduct the first thorough longitudinal analysis of data contamination in LLMs by using the natural experiment of training cutoffs in GPT models to look at benchmarks released over time. Specifically, we consider two code/mathematical problem-solving datasets, Codeforces and Project Euler, and find statistically significant trends among LLM pass rate vs. GitHub popularity and release date that provide strong evidence of contamination. By open-sourcing our dataset, raw results, and evaluation framework, our work paves the way for rigorous analyses of data contamination in modern models. We conclude with a discussion of best practices and future steps for publicly releasing benchmark in the age of LLMs which train on webscale data.

Poster
Time-Varying Propensity Score to Bridge the Gap between the Past and Present

Rasool Fakoor, Jonas Mueller, Zachary Chase Lipton, Pratik Chaudhari, Alex Smola

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Real-world deployment of machine learning models is challenging because data evolves over time. While no model can work when data evolves in an arbitrary fashion, if there is some pattern to these changes, we might be able to design methods to address it. This paper addresses situations when data evolves gradually. We introduce a time-varying propensity score that can detect gradual shifts in the distribution of data which allows us to selectively sample past data to update the model---not just similar data from the past like that of a standard propensity score but also data that evolved in a similar fashion in the past. The time-varying propensity score is quite general: we demonstrate different ways of implementing it and evaluate it on a variety of problems ranging from supervised learning (e.g., image classification problems) where data undergoes a sequence of gradual shifts, to reinforcement learning tasks (e.g., robotic manipulation and continuous control) where data shifts as the policy or the task changes.

Poster
Faster Approximation of Probabilistic and Distributional Values via Least Squares

Weida Li, Yaoliang Yu

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The family of probabilistic values, axiomatically-grounded in cooperative game theory, has recently received much attention in data valuation. However, it is often computationally expensive to compute exactly (exponential w.r.t. the number of data to valuate denoted by $n$). The existing generic estimator costs $O(n^2\log n)$ utility evaluations to achieve an $(\epsilon,\delta)$-approximation under the 2-norm, while faster estimators have been developed recently for special cases (e.g., empirically for the Shapley value and theoretically for the Banzhaf value). In this work, starting from the discovered connection between probabilistic values and least square regressions, we propose a Generic Estimator based on Least Squares (GELS) along with its variants that cost $O(n\log n)$ utility evaluations for many probabilistic values, largely extending the scope of this currently best complexity bound. Moreover, we show that each distributional value, proposed by Ghorbani et al. (2020) to alleviate the inconsistency of probabilistic values induced by using distinct databases, can also be cast as optimizing a similar least square regression. This observation leads to a theoretically-grounded framework TrELS (Training Estimators based on Least Squares) that can train estimators towards the specified distributional values without requiring any supervised signals. Particularly, the trained estimators are capable of predicting the corresponding distributional values for unseen data, largely saving the budgets required for running Monte-Carlo methods otherwise. Our experiments verify the faster convergence of GELS, and demonstrate the effectiveness of TrELS in learning distributional values. Our code is available at https://github.com/watml/fastpvalue.

Poster
RobustTSF: Towards Theory and Design of Robust Time Series Forecasting with Anomalies

Hao Cheng, Qingsong Wen, Yang Liu, Liang Sun

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Time series forecasting is an important and forefront task whose techniques have been applied to electricity forecasting, trajectory prediction, labor planning, etc. However, most of time series forecasting techniques assume that the training data is clean without anomalies. This assumption is unrealistic since the collected time series data can be contaminated in practice. The forecasting model will be inferior if it is directly trained by time series with anomalies. Thus it is essential to develop methods to automatically learn a robust forecasting model from the contaminated data. In this paper, we first statistically define three types of anomalies, then theoretically and experimentally analyze the loss robustness and sample robustness when these anomalies exist. Based on our analyses, we propose a simple and efficient algorithm to learn a robust forecasting model. Extensive experiments show that our method is highly robust and outperforms all existing approaches. The code is available at https://github.com/haochenglouis/RobustTSF.

Poster
Bandits Meet Mechanism Design to Combat Clickbait in Online Recommendation

Thomas Kleine Buening, Aadirupa Saha, Christos Dimitrakakis, Haifeng Xu

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We study a strategic variant of the multi-armed bandit problem, which we coin the strategic click-bandit. This model is motivated by applications in online recommendation where the choice of recommended items depends on both the click-through rates and the post-click rewards. Like in classical bandits, rewards follow a fixed unknown distribution. However, we assume that the click-rate of each arm is chosen strategically by the arm (e.g., a host on Airbnb) in order to maximize the number of times it gets clicked. The algorithm designer does not know the post-click rewards nor the arms' actions (i.e., strategically chosen click-rates) in advance, and must learn both values over time. To solve this problem, we design an incentive-aware learning algorithm, UCB-S, which achieves two goals simultaneously: (a) incentivizing desirable arm behavior under uncertainty; (b) minimizing regret by learning unknown parameters. We approximately characterize all Nash equilibria of the arms under UCB-S and show a $\tilde{\mathcal{O}} (\sqrt{KT})$ regret bound uniformly in every equilibrium. We also show that incentive-unaware algorithms generally fail to achieve low regret in the strategic click-bandit. Finally, we support our theoretical results by simulations of strategic arm behavior which confirm the effectiveness and robustness of our proposed incentive design.

Spotlight
EControl: Fast Distributed Optimization with Compression and Error Control

Yuan Gao, Rustem Islamov, Sebastian U Stich

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Modern distributed training relies heavily on communication compression to reduce the communication overhead. In this work, we study algorithms employing a popular class of contractive compressors in order to reduce communication overhead. However, the naive implementation often leads to unstable convergence or even exponential divergence due to the compression bias. Error Compensation (EC) is an extremely popular mechanism to mitigate the aforementioned issues during the training of models enhanced by contractive compression operators. Compared to the effectiveness of EC in the data homogeneous regime, the understanding of the practicality and theoretical foundations of EC in the data heterogeneous regime is limited. Existing convergence analyses typically rely on strong assumptions such as bounded gradients, bounded data heterogeneity, or large batch accesses, which are often infeasible in modern Machine Learning Applications. We resolve the majority of current issues by proposing EControl, a novel mechanism that can regulate error compensation by controlling the strength of the feedback signal. We prove fast convergence for EControl in standard strongly convex, general convex, and nonconvex settings without any additional assumptions on the problem or data heterogeneity. We conduct extensive numerical evaluations to illustrate the efficacy of our method and support our theoretical findings.

Poster
A Dynamical View of the Question of Why

Mehdi Fatemi, Sindhu C. M. Gowda

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We address causal reasoning in multivariate time series data generated by stochastic processes. Existing approaches are largely restricted to static settings, ignoring the continuity and emission of variations across time. In contrast, we propose a learning paradigm that directly establishes causation between events in the course of time. We present two key lemmas to compute causal contributions and frame them as reinforcement learning problems. Our approach offers formal and computational tools for uncovering and quantifying causal relationships in diffusion processes, subsuming various important settings such as discrete-time Markov decision processes. Finally, in fairly intricate experiments and through sheer learning, our framework reveals and quantifies causal links, which otherwise seem inexplicable.

Poster
Submodular Reinforcement Learning

Manish Prajapat, Mojmir Mutny, Melanie Zeilinger, Andreas Krause

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In reinforcement learning (RL), rewards of states are typically considered additive, and following the Markov assumption, they are independent of states visited previously. In many important applications, such as coverage control, experiment design and informative path planning, rewards naturally have diminishing returns, i.e., their value decreases in light of similar states visited previously. To tackle this, we propose Submodular RL (subRL), a paradigm which seeks to optimize more general, non-additive (and history-dependent) rewards modelled via submodular set functions, which capture diminishing returns. Unfortunately, in general, even in tabular settings, we show that the resulting optimization problem is hard to approximate. On the other hand, motivated by the success of greedy algorithms in classical submodular optimization, we propose subPO, a simple policy gradient-based algorithm for subRL that handles non-additive rewards by greedily maximizing marginal gains. Indeed, under some assumptions on the underlying Markov Decision Process (MDP), subPO recovers optimal constant factor approximations of submodular bandits. Moreover, we derive a natural policy gradient approach for locally optimizing subRL instances even in large state- and action- spaces. We showcase the versatility of our approach by applying subPO to several applications, such as biodiversity monitoring, Bayesian experiment design, informative path planning, and coverage maximization. Our results demonstrate sample efficiency, as well as scalability to high-dimensional state-action spaces.

Spotlight
Bounding Box Stability against Feature Dropout Reflects Detector Generalization across Environments

Yang Yang, Wenhai Wang, Zhe Chen, Jifeng Dai, Liang Zheng

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Bounding boxes uniquely characterize object detection, where a good detector gives accurate bounding boxes of categories of interest. However, in the real-world where test ground truths are not provided, it is non-trivial to find out whether bounding boxes are accurate, thus preventing us from assessing the detector generalization ability. In this work, we find under feature map dropout, good detectors tend to output bounding boxes whose locations do not change much, while bounding boxes of poor detectors will undergo noticeable position changes. We compute the box stability score (BS score) to reflect this stability. Specifically, given an image, we compute a normal set of bounding boxes and a second set after feature map dropout. To obtain BS score, we use bipartite matching to find the corresponding boxes between the two sets and compute the average Intersection over Union (IoU) across the entire test set. We contribute to finding that BS score has a strong, positive correlation with detection accuracy measured by mean average precision (mAP) under various test environments. This relationship allows us to predict the accuracy of detectors on various real-world test sets without accessing test ground truths, verified on canonical detection tasks such as vehicle detection and pedestrian detection.

Spotlight
Ring-A-Bell! How Reliable are Concept Removal Methods For Diffusion Models?

Yu-Lin Tsai, Chia-Yi Hsu, Chulin Xie, Chih-Hsun Lin, Jia You Chen, Bo Li, Pin-Yu Chen, Chia-Mu Yu, Chun-Ying Huang

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Diffusion models for text-to-image (T2I) synthesis, such as Stable Diffusion (SD), have recently demonstrated exceptional capabilities for generating high-quality content. However, this progress has raised several concerns of potential misuse, particularly in creating copyrighted, prohibited, and restricted content, or NSFW (not safe for work) images. While efforts have been made to mitigate such problems, either by implementing a safety filter at the evaluation stage or by fine-tuning models to eliminate undesirable concepts or styles, the effectiveness of these safety measures in dealing with a wide range of prompts remains largely unexplored. In this work, we aim to investigate these safety mechanisms by proposing one novel concept retrieval algorithm for evaluation. We introduce Ring-A-Bell, a model-agnostic red-teaming scheme for T2I diffusion models, where the whole evaluation can be prepared in advance without prior knowledge of the target model. Specifically, Ring-A-Bell first performs concept extraction to obtain holistic representations for sensitive and inappropriate concepts. Subsequently, by leveraging the extracted concept, Ring-A-Bell automatically identifies problematic prompts for diffusion models with the corresponding generation of inappropriate content, allowing the user to assess the reliability of deployed safety mechanisms. Finally, we empirically validate our method by testing online services such as Midjourney and various methods of concept removal. Our results show that Ring-A-Bell, by manipulating safe prompting benchmarks, can transform prompts that were originally regarded as safe to evade existing safety mechanisms, thus revealing the defects of the so-called safety mechanisms which could practically lead to the generation of harmful contents. In essence, Ring-A-Bell could serve as a red-teaming tool to understand the limitations of deployed safety mechanisms and to explore the risk under plausible attacks. Our codes are available at https://github.com/chiayi-hsu/Ring-A-Bell.

Poster
Deep Neural Networks Tend To Extrapolate Predictably

Katie Kang, Amrith Setlur, Claire Tomlin, Sergey Levine

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Conventional wisdom suggests that neural network predictions tend to be unpredictable and overconfident when faced with out-of-distribution (OOD) inputs. Our work reassesses this assumption for neural networks with high-dimensional inputs. Rather than extrapolating in arbitrary ways, we observe that neural network predictions often tend towards a constant value as input data becomes increasingly OOD. Moreover, we find that this value often closely approximates the optimal constant solution (OCS), i.e., the prediction that minimizes the average loss over the training data without observing the input. We present results showing this phenomenon across 8 datasets with different distributional shifts (including CIFAR10-C and ImageNet-R, S), different loss functions (cross entropy, MSE, and Gaussian NLL), and different architectures (CNNs and transformers). Furthermore, we present an explanation for this behavior, which we first validate empirically and then study theoretically in a simplified setting involving deep homogeneous networks with ReLU activations. Finally, we show how one can leverage our insights in practice to enable risk-sensitive decision-making in the presence of OOD inputs.

Poster
ViLMA: A Zero-Shot Benchmark for Linguistic and Temporal Grounding in Video-Language Models

Ilker Kesen, Andrea Pedrotti, Mustafa Dogan, Michele Cafagna, Emre Can Acikgoz, Letitia Parcalabescu, Iacer Calixto, Anette Frank, Albert Gatt, Aykut Erdem, Erkut Erdem

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With the ever-increasing popularity of pretrained Video-Language Models (VidLMs), there is a pressing need to develop robust evaluation methodologies that delve deeper into their visio-linguistic capabilities. To address this challenge, we present ViLMA (Video Language Model Assessment), a task-agnostic benchmark that places the assessment of fine-grained capabilities of these models on a firm footing. Task-based evaluations, while valuable, fail to capture the complexities and specific temporal aspects of moving images that VidLMs need to process. Through carefully curated counterfactuals, ViLMA offers a controlled evaluation suite that sheds light on the true potential of these models, as well as their performance gaps compared to human-level understanding. ViLMA also includes proficiency tests, which assess basic capabilities deemed essential to solving the main counterfactual tests. We show that current VidLMs’ grounding abilities are no better than those of vision-language models which use static images. This is especially striking once the performance on proficiency tests is factored in. Our benchmark serves as a catalyst for future research on VidLMs, helping to highlight areas that still need to be explored.

Poster
The Expressive Power of Low-Rank Adaptation

Yuchen Zeng, Kangwook Lee

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*Low-Rank Adaptation* (LoRA), a parameter-efficient fine-tuning method that leverages low-rank adaptation of weight matrices, has emerged as a prevalent technique for fine-tuning pre-trained models such as large language models and diffusion models. Despite its huge success in practice, the theoretical underpinnings of LoRA have largely remained unexplored. This paper takes the first step to bridge this gap by theoretically analyzing the expressive power of LoRA. We prove that, for fully connected neural networks, LoRA can adapt any model $f$ to accurately represent any smaller target model $\bar{f}$ if LoRA-rank $\geq(\text{width of }f) \times \frac{\text{depth of }\bar{f}}{\text{depth of }f}$, under a mild assumption. We also quantify the approximation error when the LoRA-rank is lower than the threshold. For Transformer networks, we show any model can be adapted to a target model of the same size with rank-$(\frac{\text{embedding size}}{2})$ LoRA adapters. All our theoretical insights are validated by numerical experiments.

Poster
Sliced Denoising: A Physics-Informed Molecular Pre-Training Method

Yuyan Ni, Shikun Feng, Wei-Ying Ma, Zhi-Ming Ma, Yanyan Lan

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While molecular pre-training has shown great potential in enhancing drug discovery, the lack of a solid physical interpretation in current methods raises concerns about whether the learned representation truly captures the underlying explanatory factors in observed data, ultimately resulting in limited generalization and robustness. Although denoising methods offer a physical interpretation, their accuracy is often compromised by ad-hoc noise design, leading to inaccurate learned force fields. To address this limitation, this paper proposes a new method for molecular pre-training, called sliced denoising (SliDe), which is based on the classical mechanical intramolecular potential theory. SliDe utilizes a novel noise strategy that perturbs bond lengths, angles, and torsion angles to achieve better sampling over conformations. Additionally, it introduces a random slicing approach that circumvents the computationally expensive calculation of the Jacobian matrix, which is otherwise essential for estimating the force field. By aligning with physical principles, SliDe shows a 42\% improvement in the accuracy of estimated force fields compared to current state-of-the-art denoising methods, and thus outperforms traditional baselines on various molecular property prediction tasks.

Poster