pwc-archive/papers-with-abstracts huggingface dataset:
Towards Trustworthy Machine Learning in Production: An Overview of the Robustness in MLOps Approach
Authors: Firas Bayram, Bestoun S. Ahmed
Date: 2024-10-28 00:00:00

Artificial intelligence (AI), and especially its sub-field of Machine Learning (ML), are impacting the daily lives of everyone with their ubiquitous applications. In recent years, AI researchers and practitioners have introduced principles and guidelines to build systems that make reliable and trustworthy decisions. From a practical perspective, conventional ML systems process historical data to extract the features that are consequently used to train ML models that perform the desired task. However, in practice, a fundamental challenge arises when the system needs to be operationalized and deployed to evolve and operate in real-life environments continuously. To address this challenge, Machine Learning Operations (MLOps) have emerged as a potential recipe for standardizing ML solutions in deployment. Although MLOps demonstrated great success in streamlining ML processes, thoroughly defining the specifications of robust MLOps approaches remains of great interest to researchers and practitioners. In this paper, we provide a comprehensive overview of the trustworthiness property of MLOps systems. Specifically, we highlight technical practices to achieve robust MLOps systems. In addition, we survey the existing research approaches that address the robustness aspects of ML systems in production. We also review the tools and software available to build MLOps systems and summarize their support to handle the robustness aspects. Finally, we present the open challenges and propose possible future directions and opportunities within this emerging field. The aim of this paper is to provide researchers and practitioners working on practical AI applications with a comprehensive view to adopt robust ML solutions in production environments.
Heterogeneous Interaction Modeling With Reduced Accumulated Error for Multi-Agent Trajectory Prediction
Authors: Siyuan Chen, Jiahai Wang
Date: 2024-10-28 00:00:00
Tasks: Trajectory Prediction

Dynamical complex systems composed of interactive heterogeneous agents are prevalent in the world, including urban traffic systems and social networks. Modeling the interactions among agents is the key to understanding and predicting the dynamics of the complex system, e.g., predicting the trajectories of traffic participants in the city. Compared with interaction modeling in homogeneous systems such as pedestrians in a crowded scene, heterogeneous interaction modeling is less explored. Worse still, the error accumulation problem becomes more severe since the interactions are more complex. To tackle the two problems, this paper proposes heterogeneous interaction modeling with reduced accumulated error for multi-agent trajectory prediction. Based on the historical trajectories, our method infers the dynamic interaction graphs among agents, featured by directed interacting relations and interacting effects. A heterogeneous attention mechanism is defined on the interaction graphs for aggregating the influence from heterogeneous neighbors to the target agent. To alleviate the error accumulation problem, this paper analyzes the error sources from the spatial and temporal perspectives, and proposes to introduce the graph entropy and the mixup training strategy for reducing the two types of errors respectively. Our method is examined on three real-world datasets containing heterogeneous agents, and the experimental results validate the superiority of our method.
Retrieval-Retro: Retrieval-based Inorganic Retrosynthesis with Expert Knowledge
Authors: Heewoong Noh, Namkyeong Lee, Gyoung S. Na, Chanyoung Park
Date: 2024-10-28 00:00:00
Tasks: Retrieval, Retrosynthesis

While inorganic retrosynthesis planning is essential in the field of chemical science, the application of machine learning in this area has been notably less explored compared to organic retrosynthesis planning. In this paper, we propose Retrieval-Retro for inorganic retrosynthesis planning, which implicitly extracts the precursor information of reference materials that are retrieved from the knowledge base regarding domain expertise in the field. Specifically, instead of directly employing the precursor information of reference materials, we propose implicitly extracting it with various attention layers, which enables the model to learn novel synthesis recipes more effectively. Moreover, during retrieval, we consider the thermodynamic relationship between target material and precursors, which is essential domain expertise in identifying the most probable precursor set among various options. Extensive experiments demonstrate the superiority of Retrieval-Retro in retrosynthesis planning, especially in discovering novel synthesis recipes, which is crucial for materials discovery. The source code for Retrieval-Retro is available at https://github.com/HeewoongNoh/Retrieval-Retro.
Meta-Learning for Speeding Up Large Model Inference in Decentralized Environments
Authors: Yuzhe Yang, Yipeng Du, Ahmad Farhan, Claudio Angione, Yue Zhao, Harry Yang, Fielding Johnston, James Buban, Patrick Colangelo
Date: 2024-10-28 00:00:00
Tasks: Decision Making, Image Generation, Meta-Learning

The deployment of large-scale models, such as large language models (LLMs) and sophisticated image generation systems, incurs substantial costs due to their computational demands. To mitigate these costs and address challenges related to scalability and data security, there is a growing shift towards decentralized systems for deploying such models. In these decentralized environments, efficient inference acceleration becomes crucial to manage computational resources effectively and enhance system responsiveness. In this work, we address the challenge of selecting optimal acceleration methods in decentralized systems by introducing a meta-learning-based framework. This framework automates the selection process by learning from historical performance data of various acceleration techniques across different tasks. Unlike traditional methods that rely on random selection or expert intuition, our approach systematically identifies the best acceleration strategies based on the specific characteristics of each task. We demonstrate that our meta-learning framework not only streamlines the decision-making process but also consistently outperforms conventional methods in terms of efficiency and performance. Our results highlight the potential of meta-learning to revolutionize inference acceleration in decentralized AI systems, offering a path towards more democratic and economically feasible artificial intelligence solutions.
FinTeamExperts: Role Specialized MOEs For Financial Analysis
Authors: Yue Yu, Prayag Tiwari
Date: 2024-10-28 00:00:00
Tasks: Financial Analysis, Mixture-of-Experts

Large Language Models (LLMs), such as ChatGPT, Phi3 and Llama-3, are leading a significant leap in AI, as they can generalize knowledge from their training to new tasks without fine-tuning. However, their application in the financial domain remains relatively limited. The financial field is inherently complex, requiring a deep understanding across various perspectives, from macro, micro economic trend to quantitative analysis. Motivated by this complexity, a mixture of expert LLMs tailored to specific financial domains could offer a more comprehensive understanding for intricate financial tasks. In this paper, we present the FinTeamExperts, a role-specialized LLM framework structured as a Mixture of Experts (MOEs) for financial analysis. The framework simulates a collaborative team setting by training each model to specialize in distinct roles: Macro Analysts, Micro analysts, and Quantitative Analysts. This role-specific specialization enhances the model's ability to integrate their domain-specific expertise. We achieve this by training three 8-billion parameter models on different corpus, each dedicated to excelling in specific finance-related roles. We then instruct-tune FinTeamExperts on downstream tasks to align with practical financial tasks. The experimental results show that FinTeamExperts outperform all models of the same size and larger on three out of four datasets. On the fourth dataset, which presents a more complex task, FinTeamExperts still surpass all models of the same size. This highlights the success of our role-based specialization approach and the continued training approach for FinTeamExperts.
Fine-tuned Large Language Models (LLMs): Improved Prompt Injection Attacks Detection
Authors: Md Abdur Rahman, Fan Wu, Alfredo Cuzzocrea, Sheikh Iqbal Ahamed
Date: 2024-10-28 00:00:00
Tasks: zero-shot-classification, Zero-Shot Learning

Large language models (LLMs) are becoming a popular tool as they have significantly advanced in their capability to tackle a wide range of language-based tasks. However, LLMs applications are highly vulnerable to prompt injection attacks, which poses a critical problem. These attacks target LLMs applications through using carefully designed input prompts to divert the model from adhering to original instruction, thereby it could execute unintended actions. These manipulations pose serious security threats which potentially results in data leaks, biased outputs, or harmful responses. This project explores the security vulnerabilities in relation to prompt injection attacks. To detect whether a prompt is vulnerable or not, we follows two approaches: 1) a pre-trained LLM, and 2) a fine-tuned LLM. Then, we conduct a thorough analysis and comparison of the classification performance. Firstly, we use pre-trained XLM-RoBERTa model to detect prompt injections using test dataset without any fine-tuning and evaluate it by zero-shot classification. Then, this proposed work will apply supervised fine-tuning to this pre-trained LLM using a task-specific labeled dataset from deepset in huggingface, and this fine-tuned model achieves impressive results with 99.13\% accuracy, 100\% precision, 98.33\% recall and 99.15\% F1-score thorough rigorous experimentation and evaluation. We observe that our approach is highly efficient in detecting prompt injection attacks.
E(3)-invariant diffusion model for pocket-aware peptide generation
Authors: Po-Yu Liang, Jun Bai
Date: 2024-10-27 00:00:00
Tasks: Activity Prediction, Drug Discovery

Biologists frequently desire protein inhibitors for a variety of reasons, including use as research tools for understanding biological processes and application to societal problems in agriculture, healthcare, etc. Immunotherapy, for instance, relies on immune checkpoint inhibitors to block checkpoint proteins, preventing their binding with partner proteins and boosting immune cell function against abnormal cells. Inhibitor discovery has long been a tedious process, which in recent years has been accelerated by computational approaches. Advances in artificial intelligence now provide an opportunity to make inhibitor discovery smarter than ever before. While extensive research has been conducted on computer-aided inhibitor discovery, it has mainly focused on either sequence-to-structure mapping, reverse mapping, or bio-activity prediction, making it unrealistic for biologists to utilize such tools. Instead, our work proposes a new method of computer-assisted inhibitor discovery: de novo pocket-aware peptide structure and sequence generation network. Our approach consists of two sequential diffusion models for end-to-end structure generation and sequence prediction. By leveraging angle and dihedral relationships between backbone atoms, we ensure an E(3)-invariant representation of peptide structures. Our results demonstrate that our method achieves comparable performance to state-of-the-art models, highlighting its potential in pocket-aware peptide design. This work offers a new approach for precise drug discovery using receptor-specific peptide generation.
Mind Your Step (by Step): Chain-of-Thought can Reduce Performance on Tasks where Thinking Makes Humans Worse
Authors: Ryan Liu, Jiayi Geng, Addison J. Wu, Ilia Sucholutsky, Tania Lombrozo, Thomas L. Griffiths
Date: 2024-10-27 00:00:00

Chain-of-thought (CoT) prompting has become a widely used strategy for improving large language and multimodal model performance. However, it is still an open question under which settings CoT systematically reduces performance. In this paper, we seek to identify the characteristics of tasks where CoT reduces performance by drawing inspiration from cognitive psychology, focusing on six representative tasks from the psychological literature where deliberation hurts performance in humans. In three of these tasks, state-of-the-art models exhibit significant performance drop-offs with CoT (up to 36.3\% absolute accuracy for OpenAI o1-preview compared to GPT-4o), while in others, CoT effects are mixed, with positive, neutral, and negative changes. While models and humans do not exhibit perfectly parallel cognitive processes, considering cases where thinking has negative consequences for humans helps identify settings where it negatively impacts models. By connecting the literature on human verbal thinking and deliberation with evaluations of CoT, we offer a perspective for understanding the impact of inference-time reasoning.
Building, Reusing, and Generalizing Abstract Representations from Concrete Sequences
Authors: Shuchen Wu, Mirko Thalmann, Peter Dayan, Zeynep Akata, Eric Schulz
Date: 2024-10-27 00:00:00

Humans excel at learning abstract patterns across different sequences, filtering out irrelevant details, and transferring these generalized concepts to new sequences. In contrast, many sequence learning models lack the ability to abstract, which leads to memory inefficiency and poor transfer. We introduce a non-parametric hierarchical variable learning model (HVM) that learns chunks from sequences and abstracts contextually similar chunks as variables. HVM efficiently organizes memory while uncovering abstractions, leading to compact sequence representations. When learning on language datasets such as babyLM, HVM learns a more efficient dictionary than standard compression algorithms such as Lempel-Ziv. In a sequence recall task requiring the acquisition and transfer of variables embedded in sequences, we demonstrate HVM's sequence likelihood correlates with human recall times. In contrast, large language models (LLMs) struggle to transfer abstract variables as effectively as humans. From HVM's adjustable layer of abstraction, we demonstrate that the model realizes a precise trade-off between compression and generalization. Our work offers a cognitive model that captures the learning and transfer of abstract representations in human cognition and differentiates itself from the behavior of large language models.
Beyond Interpretability: The Gains of Feature Monosemanticity on Model Robustness
Authors: Qi Zhang, Yifei Wang, Jingyi Cui, Xiang Pan, Qi Lei, Stefanie Jegelka, Yisen Wang
Date: 2024-10-27 00:00:00
Tasks: Domain Generalization, Few-Shot Learning

Deep learning models often suffer from a lack of interpretability due to polysemanticity, where individual neurons are activated by multiple unrelated semantics, resulting in unclear attributions of model behavior. Recent advances in monosemanticity, where neurons correspond to consistent and distinct semantics, have significantly improved interpretability but are commonly believed to compromise accuracy. In this work, we challenge the prevailing belief of the accuracy-interpretability tradeoff, showing that monosemantic features not only enhance interpretability but also bring concrete gains in model performance. Across multiple robust learning scenarios-including input and label noise, few-shot learning, and out-of-domain generalization-our results show that models leveraging monosemantic features significantly outperform those relying on polysemantic features. Furthermore, we provide empirical and theoretical understandings on the robustness gains of feature monosemanticity. Our preliminary analysis suggests that monosemanticity, by promoting better separation of feature representations, leads to more robust decision boundaries. This diverse evidence highlights the generality of monosemanticity in improving model robustness. As a first step in this new direction, we embark on exploring the learning benefits of monosemanticity beyond interpretability, supporting the long-standing hypothesis of linking interpretability and robustness. Code is available at \url{https://github.com/PKU-ML/Beyond_Interpretability}.
LLM Robustness Against Misinformation in Biomedical Question Answering
Authors: Alexander Bondarenko, Adrian Viehweger
Date: 2024-10-27 00:00:00
Tasks: Misinformation, Question Answering, RAG, Retrieval-augmented Generation

The retrieval-augmented generation (RAG) approach is used to reduce the confabulation of large language models (LLMs) for question answering by retrieving and providing additional context coming from external knowledge sources (e.g., by adding the context to the prompt). However, injecting incorrect information can mislead the LLM to generate an incorrect answer. In this paper, we evaluate the effectiveness and robustness of four LLMs against misinformation - Gemma 2, GPT-4o-mini, Llama~3.1, and Mixtral - in answering biomedical questions. We assess the answer accuracy on yes-no and free-form questions in three scenarios: vanilla LLM answers (no context is provided), "perfect" augmented generation (correct context is provided), and prompt-injection attacks (incorrect context is provided). Our results show that Llama 3.1 (70B parameters) achieves the highest accuracy in both vanilla (0.651) and "perfect" RAG (0.802) scenarios. However, the accuracy gap between the models almost disappears with "perfect" RAG, suggesting its potential to mitigate the LLM's size-related effectiveness differences. We further evaluate the ability of the LLMs to generate malicious context on one hand and the LLM's robustness against prompt-injection attacks on the other hand, using metrics such as attack success rate (ASR), accuracy under attack, and accuracy drop. As adversaries, we use the same four LLMs (Gemma 2, GPT-4o-mini, Llama 3.1, and Mixtral) to generate incorrect context that is injected in the target model's prompt. Interestingly, Llama is shown to be the most effective adversary, causing accuracy drops of up to 0.48 for vanilla answers and 0.63 for "perfect" RAG across target models. Our analysis reveals that robustness rankings vary depending on the evaluation measure, highlighting the complexity of assessing LLM resilience to adversarial attacks.
Deconfounding Time Series Forecasting
Authors: Wentao Gao, Feiyu Yang, Mengze Hong, Xiaojing Du, Zechen Hu, Xiongren Chen, Ziqi Xu
Date: 2024-10-27 00:00:00
Tasks: Decision Making, Time Series, Time Series Forecasting

Time series forecasting is a critical task in various domains, where accurate predictions can drive informed decision-making. Traditional forecasting methods often rely on current observations of variables to predict future outcomes, typically overlooking the influence of latent confounders, unobserved variables that simultaneously affect both the predictors and the target outcomes. This oversight can introduce bias and degrade the performance of predictive models. In this study, we address this challenge by proposing an enhanced forecasting approach that incorporates representations of latent confounders derived from historical data. By integrating these confounders into the predictive process, our method aims to improve the accuracy and robustness of time series forecasts. The proposed approach is demonstrated through its application to climate science data, showing significant improvements over traditional methods that do not account for confounders.
Self-Supervised Learning and Opportunistic Inference for Continuous Monitoring of Freezing of Gait in Parkinson's Disease
Authors: Shovito Barua Soumma, Kartik Mangipudi, Daniel Peterson, Shyamal Mehta, Hassan Ghasemzadeh
Date: 2024-10-27 00:00:00
Tasks: Self-Supervised Learning

Parkinson's disease (PD) is a progressive neurological disorder that impacts the quality of life significantly, making in-home monitoring of motor symptoms such as Freezing of Gait (FoG) critical. However, existing symptom monitoring technologies are power-hungry, rely on extensive amounts of labeled data, and operate in controlled settings. These shortcomings limit real-world deployment of the technology. This work presents LIFT-PD, a computationally-efficient self-supervised learning framework for real-time FoG detection. Our method combines self-supervised pre-training on unlabeled data with a novel differential hopping windowing technique to learn from limited labeled instances. An opportunistic model activation module further minimizes power consumption by selectively activating the deep learning module only during active periods. Extensive experimental results show that LIFT-PD achieves a 7.25% increase in precision and 4.4% improvement in accuracy compared to supervised models while using as low as 40% of the labeled training data used for supervised learning. Additionally, the model activation module reduces inference time by up to 67% compared to continuous inference. LIFT-PD paves the way for practical, energy-efficient, and unobtrusive in-home monitoring of PD patients with minimal labeling requirements.
Just Propagate: Unifying Matrix Factorization, Network Embedding, and LightGCN for Link Prediction
Authors: Haoxin Liu
Date: 2024-10-26 00:00:00
Tasks: Graph Neural Network, Link Prediction, Network Embedding, Prediction

Link prediction is a fundamental task in graph analysis. Despite the success of various graph-based machine learning models for link prediction, there lacks a general understanding of different models. In this paper, we propose a unified framework for link prediction that covers matrix factorization and representative network embedding and graph neural network methods. Our preliminary methodological and empirical analyses further reveal several key design factors based on our unified framework. We believe our results could deepen our understanding and inspire novel designs for link prediction methods.
Local Policies Enable Zero-shot Long-horizon Manipulation
Authors: Murtaza Dalal, Min Liu, Walter Talbott, Chen Chen, Deepak Pathak, Jian Zhang, Ruslan Salakhutdinov
Date: 2024-10-29 00:00:00
Tasks: Motion Planning

Sim2real for robotic manipulation is difficult due to the challenges of simulating complex contacts and generating realistic task distributions. To tackle the latter problem, we introduce ManipGen, which leverages a new class of policies for sim2real transfer: local policies. Locality enables a variety of appealing properties including invariances to absolute robot and object pose, skill ordering, and global scene configuration. We combine these policies with foundation models for vision, language and motion planning and demonstrate SOTA zero-shot performance of our method to Robosuite benchmark tasks in simulation (97%). We transfer our local policies from simulation to reality and observe they can solve unseen long-horizon manipulation tasks with up to 8 stages with significant pose, object and scene configuration variation. ManipGen outperforms SOTA approaches such as SayCan, OpenVLA, LLMTrajGen and VoxPoser across 50 real-world manipulation tasks by 36%, 76%, 62% and 60% respectively. Video results at https://mihdalal.github.io/manipgen/