pwc-archive/papers-with-abstracts huggingface dataset:
Bisimulation metric for Model Predictive Control
Authors: Yutaka Shimizu, Masayoshi Tomizuka
Date: 2024-10-06 00:00:00
Tasks: Computational Efficiency, continuous-control, Continuous Control, Decision Making, model, Model-based Reinforcement Learning, Model Predictive Control

Model-based reinforcement learning has shown promise for improving sample efficiency and decision-making in complex environments. However, existing methods face challenges in training stability, robustness to noise, and computational efficiency. In this paper, we propose Bisimulation Metric for Model Predictive Control (BS-MPC), a novel approach that incorporates bisimulation metric loss in its objective function to directly optimize the encoder. This time-step-wise direct optimization enables the learned encoder to extract intrinsic information from the original state space while discarding irrelevant details and preventing the gradients and errors from diverging. BS-MPC improves training stability, robustness against input noise, and computational efficiency by reducing training time. We evaluate BS-MPC on both continuous control and image-based tasks from the DeepMind Control Suite, demonstrating superior performance and robustness compared to state-of-the-art baseline methods.
Social Choice for Heterogeneous Fairness in Recommendation
Authors: Amanda Aird, Elena Štefancová, Cassidy All, Amy Voida, Martin Homola, Nicholas Mattei, Robin Burke
Date: 2024-10-06 00:00:00
Tasks: Fairness, Recommendation Systems

Algorithmic fairness in recommender systems requires close attention to the needs of a diverse set of stakeholders that may have competing interests. Previous work in this area has often been limited by fixed, single-objective definitions of fairness, built into algorithms or optimization criteria that are applied to a single fairness dimension or, at most, applied identically across dimensions. These narrow conceptualizations limit the ability to adapt fairness-aware solutions to the wide range of stakeholder needs and fairness definitions that arise in practice. Our work approaches recommendation fairness from the standpoint of computational social choice, using a multi-agent framework. In this paper, we explore the properties of different social choice mechanisms and demonstrate the successful integration of multiple, heterogeneous fairness definitions across multiple data sets.
Generative Flows on Synthetic Pathway for Drug Design
Authors: Seonghwan Seo, Minsu Kim, Tony Shen, Martin Ester, Jinkyoo Park, Sungsoo Ahn, Woo Youn Kim
Date: 2024-10-06 00:00:00
Tasks: Drug Design, Drug Discovery

Generative models in drug discovery have recently gained attention as efficient alternatives to brute-force virtual screening. However, most existing models do not account for synthesizability, limiting their practical use in real-world scenarios. In this paper, we propose RxnFlow, which sequentially assembles molecules using predefined molecular building blocks and chemical reaction templates to constrain the synthetic chemical pathway. We then train on this sequential generating process with the objective of generative flow networks (GFlowNets) to generate both highly rewarded and diverse molecules. To mitigate the large action space of synthetic pathways in GFlowNets, we implement a novel action space subsampling method. This enables RxnFlow to learn generative flows over extensive action spaces comprising combinations of 1.2 million building blocks and 71 reaction templates without significant computational overhead. Additionally, RxnFlow can employ modified or expanded action spaces for generation without retraining, allowing for the introduction of additional objectives or the incorporation of newly discovered building blocks. We experimentally demonstrate that RxnFlow outperforms existing reaction-based and fragment-based models in pocket-specific optimization across various target pockets. Furthermore, RxnFlow achieves state-of-the-art performance on CrossDocked2020 for pocket-conditional generation, with an average Vina score of -8.85 kcal/mol and 34.8% synthesizability.
YanTian: An Application Platform for AI Global Weather Forecasting Models
Authors: Wencong Cheng, Jiangjiang Xia, Chang Qu, Zhigang Wang, Xinyi Zeng, Fang Huang, Tianye Li
Date: 2024-10-06 00:00:00
Tasks: Weather Forecasting

To promote the practical application of AI Global Weather Forecasting Models (AIGWFM), we have developed an adaptable application platform named 'YanTian'. This platform enhances existing open-source AIGWFM with a suite of capability-enhancing modules and is constructed by a "loosely coupled" plug-in architecture. The goal of 'YanTian' is to address the limitations of current open-source AIGWFM in operational application, including improving local forecast accuracy, providing spatial high-resolution forecasts, increasing density of forecast intervals, and generating diverse products with the provision of AIGC capabilities. 'YianTian' also provides a simple, visualized user interface, allowing meteorologists easily access both basic and extended capabilities of the platform by simply configuring the platform UI. Users do not need to possess the complex artificial intelligence knowledge and the coding techniques. Additionally, 'YianTian' can be deployed on a PC with GPUs. We hope 'YianTian' can facilitate the operational widespread adoption of AIGWFMs.
Dynamic Post-Hoc Neural Ensemblers
Authors: Sebastian Pineda Arango, Maciej Janowski, Lennart Purucker, Arber Zela, Frank Hutter, Josif Grabocka
Date: 2024-10-06 00:00:00
Tasks: Diversity

Ensemble methods are known for enhancing the accuracy and robustness of machine learning models by combining multiple base learners. However, standard approaches like greedy or random ensembles often fall short, as they assume a constant weight across samples for the ensemble members. This can limit expressiveness and hinder performance when aggregating the ensemble predictions. In this study, we explore employing neural networks as ensemble methods, emphasizing the significance of dynamic ensembling to leverage diverse model predictions adaptively. Motivated by the risk of learning low-diversity ensembles, we propose regularizing the model by randomly dropping base model predictions during the training. We demonstrate this approach lower bounds the diversity within the ensemble, reducing overfitting and improving generalization capabilities. Our experiments showcase that the dynamic neural ensemblers yield competitive results compared to strong baselines in computer vision, natural language processing, and tabular data.
AdaMemento: Adaptive Memory-Assisted Policy Optimization for Reinforcement Learning
Authors: Renye Yan, Yaozhong Gan, You Wu, Junliang Xing, Ling Liangn, Yeshang Zhu, Yimao Cai
Date: 2024-10-06 00:00:00
Tasks: Ensemble Learning, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

In sparse reward scenarios of reinforcement learning (RL), the memory mechanism provides promising shortcuts to policy optimization by reflecting on past experiences like humans. However, current memory-based RL methods simply store and reuse high-value policies, lacking a deeper refining and filtering of diverse past experiences and hence limiting the capability of memory. In this paper, we propose AdaMemento, an adaptive memory-enhanced RL framework. Instead of just memorizing positive past experiences, we design a memory-reflection module that exploits both positive and negative experiences by learning to predict known local optimal policies based on real-time states. To effectively gather informative trajectories for the memory, we further introduce a fine-grained intrinsic motivation paradigm, where nuances in similar states can be precisely distinguished to guide exploration. The exploitation of past experiences and exploration of new policies are then adaptively coordinated by ensemble learning to approach the global optimum. Furthermore, we theoretically prove the superiority of our new intrinsic motivation and ensemble mechanism. From 59 quantitative and visualization experiments, we confirm that AdaMemento can distinguish subtle states for better exploration and effectively exploiting past experiences in memory, achieving significant improvement over previous methods.
A Large-Scale Exploit Instrumentation Study of AI/ML Supply Chain Attacks in Hugging Face Models
Authors: Beatrice Casey, Joanna C. S. Santos, Mehdi Mirakhorli
Date: 2024-10-06 00:00:00

The development of machine learning (ML) techniques has led to ample opportunities for developers to develop and deploy their own models. Hugging Face serves as an open source platform where developers can share and download other models in an effort to make ML development more collaborative. In order for models to be shared, they first need to be serialized. Certain Python serialization methods are considered unsafe, as they are vulnerable to object injection. This paper investigates the pervasiveness of these unsafe serialization methods across Hugging Face, and demonstrates through an exploitation approach, that models using unsafe serialization methods can be exploited and shared, creating an unsafe environment for ML developers. We investigate to what extent Hugging Face is able to flag repositories and files using unsafe serialization methods, and develop a technique to detect malicious models. Our results show that Hugging Face is home to a wide range of potentially vulnerable models.
Grokking at the Edge of Linear Separability
Authors: Alon Beck, Noam Levi, Yohai Bar-Sinai
Date: 2024-10-06 00:00:00

We study the generalization properties of binary logistic classification in a simplified setting, for which a "memorizing" and "generalizing" solution can always be strictly defined, and elucidate empirically and analytically the mechanism underlying Grokking in its dynamics. We analyze the asymptotic long-time dynamics of logistic classification on a random feature model with a constant label and show that it exhibits Grokking, in the sense of delayed generalization and non-monotonic test loss. We find that Grokking is amplified when classification is applied to training sets which are on the verge of linear separability. Even though a perfect generalizing solution always exists, we prove the implicit bias of the logisitc loss will cause the model to overfit if the training data is linearly separable from the origin. For training sets that are not separable from the origin, the model will always generalize perfectly asymptotically, but overfitting may occur at early stages of training. Importantly, in the vicinity of the transition, that is, for training sets that are almost separable from the origin, the model may overfit for arbitrarily long times before generalizing. We gain more insights by examining a tractable one-dimensional toy model that quantitatively captures the key features of the full model. Finally, we highlight intriguing common properties of our findings with recent literature, suggesting that grokking generally occurs in proximity to the interpolation threshold, reminiscent of critical phenomena often observed in physical systems.
Large Language Model Inference Acceleration: A Comprehensive Hardware Perspective
Authors: Jinhao Li, Jiaming Xu, Shan Huang, Yonghua Chen, Wen Li, Jun Liu, Yaoxiu Lian, Jiayi Pan, Li Ding, Hao Zhou, Yu Wang, Guohao Dai
Date: 2024-10-06 00:00:00
Tasks: CPU, GPU, Language Modeling, Language Modelling, Large Language Model, Natural Language Understanding, Text Generation

Large Language Models (LLMs) have demonstrated remarkable capabilities across various fields, from natural language understanding to text generation. Compared to non-generative LLMs like BERT and DeBERTa, generative LLMs like GPT series and Llama series are currently the main focus due to their superior algorithmic performance. The advancements in generative LLMs are closely intertwined with the development of hardware capabilities. Various hardware platforms exhibit distinct hardware characteristics, which can help improve LLM inference performance. Therefore, this paper comprehensively surveys efficient generative LLM inference on different hardware platforms. First, we provide an overview of the algorithm architecture of mainstream generative LLMs and delve into the inference process. Then, we summarize different optimization methods for different platforms such as CPU, GPU, FPGA, ASIC, and PIM/NDP, and provide inference results for generative LLMs. Furthermore, we perform a qualitative and quantitative comparison of inference performance with batch sizes 1 and 8 on different hardware platforms by considering hardware power consumption, absolute inference speed (tokens/s), and energy efficiency (tokens/J). We compare the performance of the same optimization methods across different hardware platforms, the performance across different hardware platforms, and the performance of different methods on the same hardware platform. This provides a systematic and comprehensive summary of existing inference acceleration work by integrating software optimization methods and hardware platforms. We point out that three trends (multimodality, inference-time compute, and higher inference energy efficiency) are promising to redefine the capabilities of edge artificial intelligence systems. Our project is available at https://dai.sjtu.edu.cn/project.html.
Improved Off-policy Reinforcement Learning in Biological Sequence Design
Authors: Hyeonah Kim, Minsu Kim, Taeyoung Yun, Sanghyeok Choi, Emmanuel Bengio, Alex Hernández-García, Jinkyoo Park
Date: 2024-10-06 00:00:00
Tasks: reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Designing biological sequences with desired properties is challenging due to vast search spaces and limited evaluation budgets. Although reinforcement learning methods use proxy models for rapid reward evaluation, insufficient training data can cause proxy misspecification on out-of-distribution inputs. To address this, we propose a novel off-policy search, $\delta$-Conservative Search, that enhances robustness by restricting policy exploration to reliable regions. Starting from high-score offline sequences, we inject noise by randomly masking tokens with probability $\delta$, then denoise them using our policy. We further adapt $\delta$ based on proxy uncertainty on each data point, aligning the level of conservativeness with model confidence. Experimental results show that our conservative search consistently enhances the off-policy training, outperforming existing machine learning methods in discovering high-score sequences across diverse tasks, including DNA, RNA, protein, and peptide design.
A Comprehensive Framework for Analyzing the Convergence of Adam: Bridging the Gap with SGD
Authors: Ruinan Jin, Xiao Li, YaoLiang Yu, Baoxiang Wang
Date: 2024-10-06 00:00:00

Adaptive Moment Estimation (Adam) is a cornerstone optimization algorithm in deep learning, widely recognized for its flexibility with adaptive learning rates and efficiency in handling large-scale data. However, despite its practical success, the theoretical understanding of Adam's convergence has been constrained by stringent assumptions, such as almost surely bounded stochastic gradients or uniformly bounded gradients, which are more restrictive than those typically required for analyzing stochastic gradient descent (SGD). In this paper, we introduce a novel and comprehensive framework for analyzing the convergence properties of Adam. This framework offers a versatile approach to establishing Adam's convergence. Specifically, we prove that Adam achieves asymptotic (last iterate sense) convergence in both the almost sure sense and the \(L_1\) sense under the relaxed assumptions typically used for SGD, namely \(L\)-smoothness and the ABC inequality. Meanwhile, under the same assumptions, we show that Adam attains non-asymptotic sample complexity bounds similar to those of SGD.
TimeBridge: Non-Stationarity Matters for Long-term Time Series Forecasting
Authors: Peiyuan Liu, Beiliang Wu, Yifan Hu, Naiqi Li, Tao Dai, Jigang Bao, Shu-Tao Xia
Date: 2024-10-06 00:00:00
Tasks: Multivariate Time Series Forecasting, Time Series, Time Series Forecasting

Non-stationarity poses significant challenges for multivariate time series forecasting due to the inherent short-term fluctuations and long-term trends that can lead to spurious regressions or obscure essential long-term relationships. Most existing methods either eliminate or retain non-stationarity without adequately addressing its distinct impacts on short-term and long-term modeling. Eliminating non-stationarity is essential for avoiding spurious regressions and capturing local dependencies in short-term modeling, while preserving it is crucial for revealing long-term cointegration across variates. In this paper, we propose TimeBridge, a novel framework designed to bridge the gap between non-stationarity and dependency modeling in long-term time series forecasting. By segmenting input series into smaller patches, TimeBridge applies Integrated Attention to mitigate short-term non-stationarity and capture stable dependencies within each variate, while Cointegrated Attention preserves non-stationarity to model long-term cointegration across variates. Extensive experiments show that TimeBridge consistently achieves state-of-the-art performance in both short-term and long-term forecasting. Additionally, TimeBridge demonstrates exceptional performance in financial forecasting on the CSI 500 and S&P 500 indices, further validating its robustness and effectiveness. Code is available at https://github.com/Hank0626/TimeBridge.
Data Distribution Valuation
Authors: Xinyi Xu, Shuaiqi Wang, Chuan-Sheng Foo, Bryan Kian Hsiang Low, Giulia Fanti
Date: 2024-10-06 00:00:00
Tasks: Data Valuation, Fraud Detection, Intrusion Detection, Network Intrusion Detection

Data valuation is a class of techniques for quantitatively assessing the value of data for applications like pricing in data marketplaces. Existing data valuation methods define a value for a discrete dataset. However, in many use cases, users are interested in not only the value of the dataset, but that of the distribution from which the dataset was sampled. For example, consider a buyer trying to evaluate whether to purchase data from different vendors. The buyer may observe (and compare) only a small preview sample from each vendor, to decide which vendor's data distribution is most useful to the buyer and purchase. The core question is how should we compare the values of data distributions from their samples? Under a Huber characterization of the data heterogeneity across vendors, we propose a maximum mean discrepancy (MMD)-based valuation method which enables theoretically principled and actionable policies for comparing data distributions from samples. We empirically demonstrate that our method is sample-efficient and effective in identifying valuable data distributions against several existing baselines, on multiple real-world datasets (e.g., network intrusion detection, credit card fraud detection) and downstream applications (classification, regression).
Graded Suspiciousness of Adversarial Texts to Human
Authors: Shakila Mahjabin Tonni, Pedro Faustini, Mark Dras
Date: 2024-10-06 00:00:00
Tasks: Adversarial Attack, Adversarial Text, Semantic Similarity, Semantic Textual Similarity, Text Generation

Adversarial examples pose a significant challenge to deep neural networks (DNNs) across both image and text domains, with the intent to degrade model performance through meticulously altered inputs. Adversarial texts, however, are distinct from adversarial images due to their requirement for semantic similarity and the discrete nature of the textual contents. This study delves into the concept of human suspiciousness, a quality distinct from the traditional focus on imperceptibility found in image-based adversarial examples. Unlike images, where adversarial changes are meant to be indistinguishable to the human eye, textual adversarial content must often remain undetected or non-suspicious to human readers, even when the text's purpose is to deceive NLP systems or bypass filters. In this research, we expand the study of human suspiciousness by analyzing how individuals perceive adversarial texts. We gather and publish a novel dataset of Likert-scale human evaluations on the suspiciousness of adversarial sentences, crafted by four widely used adversarial attack methods and assess their correlation with the human ability to detect machine-generated alterations. Additionally, we develop a regression-based model to quantify suspiciousness and establish a baseline for future research in reducing the suspiciousness in adversarial text generation. We also demonstrate how the regressor-generated suspicious scores can be incorporated into adversarial generation methods to produce texts that are less likely to be perceived as computer-generated. We make our human suspiciousness annotated data and our code available.
Putting Gale & Shapley to Work: Guaranteeing Stability Through Learning
Authors: Hadi Hosseini, Sanjukta Roy, Duohan Zhang
Date: 2024-10-06 00:00:00

Two-sided matching markets describe a large class of problems wherein participants from one side of the market must be matched to those from the other side according to their preferences. In many real-world applications (e.g. content matching or online labor markets), the knowledge about preferences may not be readily available and must be learned, i.e., one side of the market (aka agents) may not know their preferences over the other side (aka arms). Recent research on online settings has focused primarily on welfare optimization aspects (i.e. minimizing the overall regret) while paying little attention to the game-theoretic properties such as the stability of the final matching. In this paper, we exploit the structure of stable solutions to devise algorithms that improve the likelihood of finding stable solutions. We initiate the study of the sample complexity of finding a stable matching, and provide theoretical bounds on the number of samples needed to reach a stable matching with high probability. Finally, our empirical results demonstrate intriguing tradeoffs between stability and optimality of the proposed algorithms, further complementing our theoretical findings.
Latent Feature Mining for Predictive Model Enhancement with Large Language Models
Authors: Bingxuan Li, Pengyi Shi, Amy Ward
Date: 2024-10-06 00:00:00
Tasks: Logical Reasoning

Predictive modeling often faces challenges due to limited data availability and quality, especially in domains where collected features are weakly correlated with outcomes and where additional feature collection is constrained by ethical or practical difficulties. Traditional machine learning (ML) models struggle to incorporate unobserved yet critical factors. In this work, we introduce an effective approach to formulate latent feature mining as text-to-text propositional logical reasoning. We propose FLAME (Faithful Latent Feature Mining for Predictive Model Enhancement), a framework that leverages large language models (LLMs) to augment observed features with latent features and enhance the predictive power of ML models in downstream tasks. Our framework is generalizable across various domains with necessary domain-specific adaptation, as it is designed to incorporate contextual information unique to each area, ensuring effective transfer to different areas facing similar data availability challenges. We validate our framework with two case studies: (1) the criminal justice system, a domain characterized by limited and ethically challenging data collection; (2) the healthcare domain, where patient privacy concerns and the complexity of medical data limit comprehensive feature collection. Our results show that inferred latent features align well with ground truth labels and significantly enhance the downstream classifier.