pwc-archive/papers-with-abstracts huggingface dataset:
Public Transport Network Design for Equality of Accessibility via Message Passing Neural Networks and Reinforcement Learning
Authors: Duo Wang, Maximilien Chau, Andrea Araldo
Date: 2024-10-11 00:00:00

Designing Public Transport (PT) networks able to satisfy mobility needs of people is essential to reduce the number of individual vehicles on the road, and thus pollution and congestion. Urban sustainability is thus tightly coupled to an efficient PT. Current approaches on Transport Network Design (TND) generally aim to optimize generalized cost, i.e., a unique number including operator and users' costs. Since we intend quality of PT as the capability of satisfying mobility needs, we focus instead on PT accessibility, i.e., the ease of reaching surrounding points of interest via PT. PT accessibility is generally unequally distributed in urban regions: suburbs generally suffer from poor PT accessibility, which condemns residents therein to be dependent on their private cars. We thus tackle the problem of designing bus lines so as to minimize the inequality in the geographical distribution of accessibility. We combine state-of-the-art Message Passing Neural Networks (MPNN) and Reinforcement Learning. We show the efficacy of our method against metaheuristics (classically used in TND) in a use case representing in simplified terms the city of Montreal.
Symmetry-Constrained Generation of Diverse Low-Bandgap Molecules with Monte Carlo Tree Search
Authors: Akshay Subramanian, James Damewood, Juno Nam, Kevin P. Greenman, Avni P. Singhal, Rafael Gómez-Bombarelli
Date: 2024-10-11 00:00:00

Organic optoelectronic materials are a promising avenue for next-generation electronic devices due to their solution processability, mechanical flexibility, and tunable electronic properties. In particular, near-infrared (NIR) sensitive molecules have unique applications in night-vision equipment and biomedical imaging. Molecular engineering has played a crucial role in developing non-fullerene acceptors (NFAs) such as the Y-series molecules, which have significantly improved the power conversion efficiency (PCE) of solar cells and enhanced spectral coverage in the NIR region. However, systematically designing molecules with targeted optoelectronic properties while ensuring synthetic accessibility remains a challenge. To address this, we leverage structural priors from domain-focused, patent-mined datasets of organic electronic molecules using a symmetry-aware fragment decomposition algorithm and a fragment-constrained Monte Carlo Tree Search (MCTS) generator. Our approach generates candidates that retain symmetry constraints from the patent dataset, while also exhibiting red-shifted absorption, as validated by TD-DFT calculations.
Unveiling Molecular Secrets: An LLM-Augmented Linear Model for Explainable and Calibratable Molecular Property Prediction
Authors: Zhuoran Li, Xu sun, WanYu Lin, Jiannong Cao
Date: 2024-10-11 00:00:00
Tasks: CPU, Dimensionality Reduction, Drug Discovery, Molecular Property Prediction, Prediction, Property Prediction

Explainable molecular property prediction is essential for various scientific fields, such as drug discovery and material science. Despite delivering intrinsic explainability, linear models struggle with capturing complex, non-linear patterns. Large language models (LLMs), on the other hand, yield accurate predictions through powerful inference capabilities yet fail to provide chemically meaningful explanations for their predictions. This work proposes a novel framework, called MoleX, which leverages LLM knowledge to build a simple yet powerful linear model for accurate molecular property prediction with faithful explanations. The core of MoleX is to model complicated molecular structure-property relationships using a simple linear model, augmented by LLM knowledge and a crafted calibration strategy. Specifically, to extract the maximum amount of task-relevant knowledge from LLM embeddings, we employ information bottleneck-inspired fine-tuning and sparsity-inducing dimensionality reduction. These informative embeddings are then used to fit a linear model for explainable inference. Moreover, we introduce residual calibration to address prediction errors stemming from linear models' insufficient expressiveness of complex LLM embeddings, thus recovering the LLM's predictive power and boosting overall accuracy. Theoretically, we provide a mathematical foundation to justify MoleX's explainability. Extensive experiments demonstrate that MoleX outperforms existing methods in molecular property prediction, establishing a new milestone in predictive performance, explainability, and efficiency. In particular, MoleX enables CPU inference and accelerates large-scale dataset processing, achieving comparable performance 300x faster with 100,000 fewer parameters than LLMs. Additionally, the calibration improves model performance by up to 12.7% without compromising explainability.
One-shot Generative Domain Adaptation in 3D GANs
Authors: Ziqiang Li, Yi Wu, Chaoyue Wang, Xue Rui, Bin Li
Date: 2024-10-11 00:00:00
Tasks: Domain Adaptation, Image Generation

3D-aware image generation necessitates extensive training data to ensure stable training and mitigate the risk of overfitting. This paper first considers a novel task known as One-shot 3D Generative Domain Adaptation (GDA), aimed at transferring a pre-trained 3D generator from one domain to a new one, relying solely on a single reference image. One-shot 3D GDA is characterized by the pursuit of specific attributes, namely, high fidelity, large diversity, cross-domain consistency, and multi-view consistency. Within this paper, we introduce 3D-Adapter, the first one-shot 3D GDA method, for diverse and faithful generation. Our approach begins by judiciously selecting a restricted weight set for fine-tuning, and subsequently leverages four advanced loss functions to facilitate adaptation. An efficient progressive fine-tuning strategy is also implemented to enhance the adaptation process. The synergy of these three technological components empowers 3D-Adapter to achieve remarkable performance, substantiated both quantitatively and qualitatively, across all desired properties of 3D GDA. Furthermore, 3D-Adapter seamlessly extends its capabilities to zero-shot scenarios, and preserves the potential for crucial tasks such as interpolation, reconstruction, and editing within the latent space of the pre-trained generator. Code will be available at https://github.com/iceli1007/3D-Adapter.
SOLD: Slot Object-Centric Latent Dynamics Models for Relational Manipulation Learning from Pixels
Authors: Malte Mosbach, Jan Niklas Ewertz, Angel Villar-Corrales, Sven Behnke
Date: 2024-10-11 00:00:00
Tasks: Model-based Reinforcement Learning, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL), Relational Reasoning

Learning a latent dynamics model provides a task-agnostic representation of an agent's understanding of its environment. Leveraging this knowledge for model-based reinforcement learning (RL) holds the potential to improve sample efficiency over model-free methods by learning from imagined rollouts. Furthermore, because the latent space serves as input to behavior models, the informative representations learned by the world model facilitate efficient learning of desired skills. Most existing methods rely on holistic representations of the environment's state. In contrast, humans reason about objects and their interactions, predicting how actions will affect specific parts of their surroundings. Inspired by this, we propose Slot-Attention for Object-centric Latent Dynamics (SOLD), a novel model-based RL algorithm that learns object-centric dynamics models in an unsupervised manner from pixel inputs. We demonstrate that the structured latent space not only improves model interpretability but also provides a valuable input space for behavior models to reason over. Our results show that SOLD outperforms DreamerV3 and TD-MPC2 - state-of-the-art model-based RL algorithms - across a range of benchmark robotic environments that require relational reasoning and manipulation capabilities. Videos are available at https://slot-latent-dynamics.github.io/.
StructRAG: Boosting Knowledge Intensive Reasoning of LLMs via Inference-time Hybrid Information Structurization
Authors: Zhuoqun Li, Xuanang Chen, Haiyang Yu, Hongyu Lin, Yaojie Lu, Qiaoyu Tang, Fei Huang, Xianpei Han, Le Sun, Yongbin Li
Date: 2024-10-11 00:00:00
Tasks: RAG, Retrieval-augmented Generation

Retrieval-augmented generation (RAG) is a key means to effectively enhance large language models (LLMs) in many knowledge-based tasks. However, existing RAG methods struggle with knowledge-intensive reasoning tasks, because useful information required to these tasks are badly scattered. This characteristic makes it difficult for existing RAG methods to accurately identify key information and perform global reasoning with such noisy augmentation. In this paper, motivated by the cognitive theories that humans convert raw information into various structured knowledge when tackling knowledge-intensive reasoning, we proposes a new framework, StructRAG, which can identify the optimal structure type for the task at hand, reconstruct original documents into this structured format, and infer answers based on the resulting structure. Extensive experiments across various knowledge-intensive tasks show that StructRAG achieves state-of-the-art performance, particularly excelling in challenging scenarios, demonstrating its potential as an effective solution for enhancing LLMs in complex real-world applications.
PoisonBench: Assessing Large Language Model Vulnerability to Data Poisoning
Authors: Tingchen Fu, Mrinank Sharma, Philip Torr, Shay B. Cohen, David Krueger, Fazl Barez
Date: 2024-10-11 00:00:00
Tasks: Data Poisoning, Language Modeling, Language Modelling, Large Language Model

Preference learning is a central component for aligning current LLMs, but this process can be vulnerable to data poisoning attacks. To address this concern, we introduce PoisonBench, a benchmark for evaluating large language models' susceptibility to data poisoning during preference learning. Data poisoning attacks can manipulate large language model responses to include hidden malicious content or biases, potentially causing the model to generate harmful or unintended outputs while appearing to function normally. We deploy two distinct attack types across eight realistic scenarios, assessing 21 widely-used models. Our findings reveal concerning trends: (1) Scaling up parameter size does not inherently enhance resilience against poisoning attacks; (2) There exists a log-linear relationship between the effects of the attack and the data poison ratio; (3) The effect of data poisoning can generalize to extrapolated triggers that are not included in the poisoned data. These results expose weaknesses in current preference learning techniques, highlighting the urgent need for more robust defenses against malicious models and data manipulation.
DCNet: A Data-Driven Framework for DVL Calibration
Authors: Zeev Yampolsky, Itzik Klein
Date: 2024-10-11 00:00:00

Autonomous underwater vehicles (AUVs) are underwater robotic platforms used in a variety of applications. An AUV's navigation solution relies heavily on the fusion of inertial sensors and Doppler velocity logs (DVL), where the latter delivers accurate velocity updates. To ensure accurate navigation, a DVL calibration is undertaken before the mission begins to estimate its error terms. During calibration, the AUV follows a complex trajectory and employs nonlinear estimation filters to estimate error terms. In this paper, we introduce DCNet, a data-driven framework that utilizes a two-dimensional convolution kernel in an innovative way. Using DCNet and our proposed DVL error model, we offer a rapid calibration procedure. This can be applied to a trajectory with a nearly constant velocity. To train and test our proposed approach a dataset of 276 minutes long with real DVL recorded measurements was used. We demonstrated an average improvement of 70% in accuracy and 80% improvement in calibration time, compared to the baseline approach, with a low-performance DVL. As a result of those improvements, an AUV employing a low-cost DVL, can achieve higher accuracy, shorter calibration time, and apply a simple nearly constant velocity calibration trajectory. Our results also open up new applications for marine robotics utilizing low-cost, high-accurate DVLs.
M$^3$-Impute: Mask-guided Representation Learning for Missing Value Imputation
Authors: Zhongyi Yu, Zhenghao Wu, Shuhan Zhong, Weifeng Su, S. -H. Gary Chan, Chul-Ho Lee, Weipeng Zhuo
Date: 2024-10-11 00:00:00
Tasks: Feature Correlation, Graph Neural Network, Imputation, Missing Values, Representation Learning

Missing values are a common problem that poses significant challenges to data analysis and machine learning. This problem necessitates the development of an effective imputation method to fill in the missing values accurately, thereby enhancing the overall quality and utility of the datasets. Existing imputation methods, however, fall short of explicitly considering the `missingness' information in the data during the embedding initialization stage and modeling the entangled feature and sample correlations during the learning process, thus leading to inferior performance. We propose M$^3$-Impute, which aims to explicitly leverage the missingness information and such correlations with novel masking schemes. M$^3$-Impute first models the data as a bipartite graph and uses a graph neural network to learn node embeddings, where the refined embedding initialization process directly incorporates the missingness information. They are then optimized through M$^3$-Impute's novel feature correlation unit (FRU) and sample correlation unit (SRU) that effectively captures feature and sample correlations for imputation. Experiment results on 25 benchmark datasets under three different missingness settings show the effectiveness of M$^3$-Impute by achieving 20 best and 4 second-best MAE scores on average.
VLM See, Robot Do: Human Demo Video to Robot Action Plan via Vision Language Model
Authors: Beichen Wang, Juexiao Zhang, Shuwen Dong, Irving Fang, Chen Feng
Date: 2024-10-11 00:00:00
Tasks: Common Sense Reasoning, Language Modeling, Language Modelling, Motion Planning, Robot Task Planning, Task and Motion Planning, Task Planning

Vision Language Models (VLMs) have recently been adopted in robotics for their capability in common sense reasoning and generalizability. Existing work has applied VLMs to generate task and motion planning from natural language instructions and simulate training data for robot learning. In this work, we explore using VLM to interpret human demonstration videos and generate robot task planning. Our method integrates keyframe selection, visual perception, and VLM reasoning into a pipeline. We named it SeeDo because it enables the VLM to ''see'' human demonstrations and explain the corresponding plans to the robot for it to ''do''. To validate our approach, we collected a set of long-horizon human videos demonstrating pick-and-place tasks in three diverse categories and designed a set of metrics to comprehensively benchmark SeeDo against several baselines, including state-of-the-art video-input VLMs. The experiments demonstrate SeeDo's superior performance. We further deployed the generated task plans in both a simulation environment and on a real robot arm.
F2A: An Innovative Approach for Prompt Injection by Utilizing Feign Security Detection Agents
Authors: Yupeng Ren
Date: 2024-10-11 00:00:00

With the rapid development of Large Language Models (LLMs), numerous mature applications of LLMs have emerged in the field of content safety detection. However, we have found that LLMs exhibit blind trust in safety detection agents. The general LLMs can be compromised by hackers with this vulnerability. Hence, this paper proposed an attack named Feign Agent Attack (F2A).Through such malicious forgery methods, adding fake safety detection results into the prompt, the defense mechanism of LLMs can be bypassed, thereby obtaining harmful content and hijacking the normal conversation. Continually, a series of experiments were conducted. In these experiments, the hijacking capability of F2A on LLMs was analyzed and demonstrated, exploring the fundamental reasons why LLMs blindly trust safety detection results. The experiments involved various scenarios where fake safety detection results were injected into prompts, and the responses were closely monitored to understand the extent of the vulnerability. Also, this paper provided a reasonable solution to this attack, emphasizing that it is important for LLMs to critically evaluate the results of augmented agents to prevent the generating harmful content. By doing so, the reliability and security can be significantly improved, protecting the LLMs from F2A.
Efficient Multi-Object Tracking on Edge Devices via Reconstruction-Based Channel Pruning
Authors: Jan Müller, Adrian Pigors
Date: 2024-10-11 00:00:00
Tasks: Edge-computing, Multi-Object Tracking, Network Pruning, Object Tracking

The advancement of multi-object tracking (MOT) technologies presents the dual challenge of maintaining high performance while addressing critical security and privacy concerns. In applications such as pedestrian tracking, where sensitive personal data is involved, the potential for privacy violations and data misuse becomes a significant issue if data is transmitted to external servers. To mitigate these risks, processing data directly on an edge device, such as a smart camera, has emerged as a viable solution. Edge computing ensures that sensitive information remains local, thereby aligning with stringent privacy principles and significantly reducing network latency. However, the implementation of MOT on edge devices is not without its challenges. Edge devices typically possess limited computational resources, necessitating the development of highly optimized algorithms capable of delivering real-time performance under these constraints. The disparity between the computational requirements of state-of-the-art MOT algorithms and the capabilities of edge devices emphasizes a significant obstacle. To address these challenges, we propose a neural network pruning method specifically tailored to compress complex networks, such as those used in modern MOT systems. This approach optimizes MOT performance by ensuring high accuracy and efficiency within the constraints of limited edge devices, such as NVIDIA's Jetson Orin Nano. By applying our pruning method, we achieve model size reductions of up to 70% while maintaining a high level of accuracy and further improving performance on the Jetson Orin Nano, demonstrating the effectiveness of our approach for edge computing applications.
Integrating Supertag Features into Neural Discontinuous Constituent Parsing
Authors: Lukas Mielczarek
Date: 2024-10-11 00:00:00
Tasks: Chunking, Dependency Parsing, Sentence

Syntactic parsing is essential in natural-language processing, with constituent structure being one widely used description of syntax. Traditional views of constituency demand that constituents consist of adjacent words, but this poses challenges in analysing syntax with non-local dependencies, common in languages like German. Therefore, in a number of treebanks like NeGra and TIGER for German and DPTB for English, long-range dependencies are represented by crossing edges. Various grammar formalisms have been used to describe discontinuous trees - often with high time complexities for parsing. Transition-based parsing aims at reducing this factor by eliminating the need for an explicit grammar. Instead, neural networks are trained to produce trees given raw text input using supervised learning on large annotated corpora. An elegant proposal for a stack-free transition-based parser developed by Coavoux and Cohen (2019) successfully allows for the derivation of any discontinuous constituent tree over a sentence in worst-case quadratic time. The purpose of this work is to explore the introduction of supertag information into transition-based discontinuous constituent parsing. In lexicalised grammar formalisms like CCG (Steedman, 1989) informative categories are assigned to the words in a sentence and act as the building blocks for composing the sentence's syntax. These supertags indicate a word's structural role and syntactic relationship with surrounding items. The study examines incorporating supertag information by using a dedicated supertagger as additional input for a neural parser (pipeline) and by jointly training a neural model for both parsing and supertagging (multi-task). In addition to CCG, several other frameworks (LTAG-spinal, LCFRS) and sequence labelling tasks (chunking, dependency parsing) will be compared in terms of their suitability as auxiliary tasks for parsing.
Unlocking FedNL: Self-Contained Compute-Optimized Implementation
Authors: Konstantin Burlachenko, Peter Richtárik
Date: 2024-10-11 00:00:00
Tasks: Federated Learning, Second-order methods

Federated Learning (FL) is an emerging paradigm that enables intelligent agents to collaboratively train Machine Learning (ML) models in a distributed manner, eliminating the need for sharing their local data. The recent work (arXiv:2106.02969) introduces a family of Federated Newton Learn (FedNL) algorithms, marking a significant step towards applying second-order methods to FL and large-scale optimization. However, the reference FedNL prototype exhibits three serious practical drawbacks: (i) It requires 4.8 hours to launch a single experiment in a sever-grade workstation; (ii) The prototype only simulates multi-node setting; (iii) Prototype integration into resource-constrained applications is challenging. To bridge the gap between theory and practice, we present a self-contained implementation of FedNL, FedNL-LS, FedNL-PP for single-node and multi-node settings. Our work resolves the aforementioned issues and reduces the wall clock time by x1000. With this FedNL outperforms alternatives for training logistic regression in a single-node -- CVXPY (arXiv:1603.00943), and in a multi-node -- Apache Spark (arXiv:1505.06807), Ray/Scikit-Learn (arXiv:1712.05889). Finally, we propose two practical-orientated compressors for FedNL - adaptive TopLEK and cache-aware RandSeqK, which fulfill the theory of FedNL.
Enhancing GNNs with Architecture-Agnostic Graph Transformations: A Systematic Analysis
Authors: Zhifei Li, Gerrit Großmann, Verena Wolf
Date: 2024-10-11 00:00:00
Tasks: Graph Neural Network

In recent years, a wide variety of graph neural network (GNN) architectures have emerged, each with its own strengths, weaknesses, and complexities. Various techniques, including rewiring, lifting, and node annotation with centrality values, have been employed as pre-processing steps to enhance GNN performance. However, there are no universally accepted best practices, and the impact of architecture and pre-processing on performance often remains opaque. This study systematically explores the impact of various graph transformations as pre-processing steps on the performance of common GNN architectures across standard datasets. The models are evaluated based on their ability to distinguish non-isomorphic graphs, referred to as expressivity. Our findings reveal that certain transformations, particularly those augmenting node features with centrality measures, consistently improve expressivity. However, these gains come with trade-offs, as methods like graph encoding, while enhancing expressivity, introduce numerical inaccuracies widely-used python packages. Additionally, we observe that these pre-processing techniques are limited when addressing complex tasks involving 3-WL and 4-WL indistinguishable graphs.