pwc-archive/papers-with-abstracts huggingface dataset:
TransPeakNet: Solvent-Aware 2D NMR Prediction via Multi-Task Pre-Training and Unsupervised Learning
Authors: Yunrui Li, Hao Xu, Ambrish Kumar, Duosheng Wang, Christian Heiss, Parastoo Azadi, Pengyu Hong
Date: 2024-03-17 00:00:00

Nuclear Magnetic Resonance (NMR) spectroscopy is essential for revealing molecular structure, electronic environment, and dynamics. Accurate NMR shift prediction allows researchers to validate structures by comparing predicted and observed shifts. While Machine Learning (ML) has improved one-dimensional (1D) NMR shift prediction, predicting 2D NMR remains challenging due to limited annotated data. To address this, we introduce an unsupervised training framework for predicting cross-peaks in 2D NMR, specifically Heteronuclear Single Quantum Coherence (HSQC).Our approach pretrains an ML model on an annotated 1D dataset of 1H and 13C shifts, then finetunes it in an unsupervised manner using unlabeled HSQC data, which simultaneously generates cross-peak annotations. Our model also adjusts for solvent effects. Evaluation on 479 expert-annotated HSQC spectra demonstrates our model's superiority over traditional methods (ChemDraw and Mestrenova), achieving Mean Absolute Errors (MAEs) of 2.05 ppm and 0.165 ppm for 13C shifts and 1H shifts respectively. Our algorithmic annotations show a 95.21% concordance with experts' assignments, underscoring the approach's potential for structural elucidation in fields like organic chemistry, pharmaceuticals, and natural products.
COLEP: Certifiably Robust Learning-Reasoning Conformal Prediction via Probabilistic Circuits
Authors: Mintong Kang, Nezihe Merve Gürel, Linyi Li, Bo Li
Date: 2024-03-17 00:00:00
Tasks: Conformal Prediction, Prediction

Conformal prediction has shown spurring performance in constructing statistically rigorous prediction sets for arbitrary black-box machine learning models, assuming the data is exchangeable. However, even small adversarial perturbations during the inference can violate the exchangeability assumption, challenge the coverage guarantees, and result in a subsequent decline in empirical coverage. In this work, we propose a certifiably robust learning-reasoning conformal prediction framework (COLEP) via probabilistic circuits, which comprise a data-driven learning component that trains statistical models to learn different semantic concepts, and a reasoning component that encodes knowledge and characterizes the relationships among the trained models for logic reasoning. To achieve exact and efficient reasoning, we employ probabilistic circuits (PCs) within the reasoning component. Theoretically, we provide end-to-end certification of prediction coverage for COLEP in the presence of bounded adversarial perturbations. We also provide certified coverage considering the finite size of the calibration set. Furthermore, we prove that COLEP achieves higher prediction coverage and accuracy over a single model as long as the utilities of knowledge models are non-trivial. Empirically, we show the validity and tightness of our certified coverage, demonstrating the robust conformal prediction of COLEP on various datasets, including GTSRB, CIFAR10, and AwA2. We show that COLEP achieves up to 12% improvement in certified coverage on GTSRB, 9% on CIFAR-10, and 14% on AwA2.
CantonMT: Cantonese to English NMT Platform with Fine-Tuned Models Using Synthetic Back-Translation Data
Authors: Kung Yin Hong, Lifeng Han, Riza Batista-Navarro, Goran Nenadic
Date: 2024-03-17 00:00:00
Tasks: Data Augmentation, Machine Translation, NMT, Translation

Neural Machine Translation (NMT) for low-resource languages is still a challenging task in front of NLP researchers. In this work, we deploy a standard data augmentation methodology by back-translation to a new language translation direction Cantonese-to-English. We present the models we fine-tuned using the limited amount of real data and the synthetic data we generated using back-translation including OpusMT, NLLB, and mBART. We carried out automatic evaluation using a range of different metrics including lexical-based and embedding-based. Furthermore. we create a user-friendly interface for the models we included in this\textsc{ CantonMT} research project and make it available to facilitate Cantonese-to-English MT research. Researchers can add more models into this platform via our open-source\textsc{ CantonMT} toolkit \url{https://github.com/kenrickkung/CantoneseTranslation}.
Independent RL for Cooperative-Competitive Agents: A Mean-Field Perspective
Authors: Muhammad Aneeq uz Zaman, Alec Koppel, Mathieu Laurière, Tamer Başar
Date: 2024-03-17 00:00:00
Tasks: Problem Decomposition, Reinforcement Learning (RL)

We address in this paper Reinforcement Learning (RL) among agents that are grouped into teams such that there is cooperation within each team but general-sum (non-zero sum) competition across different teams. To develop an RL method that provably achieves a Nash equilibrium, we focus on a linear-quadratic structure. Moreover, to tackle the non-stationarity induced by multi-agent interactions in the finite population setting, we consider the case where the number of agents within each team is infinite, i.e., the mean-field setting. This results in a General-Sum LQ Mean-Field Type Game (GS-MFTG). We characterize the Nash equilibrium (NE) of the GS-MFTG, under a standard invertibility condition. This MFTG NE is then shown to be $O(1/M)$-NE for the finite population game where $M$ is a lower bound on the number of agents in each team. These structural results motivate an algorithm called Multi-player Receding-horizon Natural Policy Gradient (MRNPG), where each team minimizes its cumulative cost \emph{independently} in a receding-horizon manner. Despite the non-convexity of the problem, we establish that the resulting algorithm converges to a global NE through a novel problem decomposition into sub-problems using backward recursive discrete-time Hamilton-Jacobi-Isaacs (HJI) equations, in which \emph{independent natural policy gradient} is shown to exhibit linear convergence under time-independent diagonal dominance. Numerical studies included corroborate the theoretical results.
Enhancing Bandwidth Efficiency for Video Motion Transfer Applications using Deep Learning Based Keypoint Prediction
Authors: Xue Bai, Tasmiah Haque, Sumit Mohan, Yuliang Cai, Byungheon Jeong, Adam Halasz, Srinjoy Das
Date: 2024-03-17 00:00:00
Tasks: Optical Flow Estimation, Prediction, Time Series

We propose a deep learning based novel prediction framework for enhanced bandwidth reduction in motion transfer enabled video applications such as video conferencing, virtual reality gaming and privacy preservation for patient health monitoring. To model complex motion, we use the First Order Motion Model (FOMM) that represents dynamic objects using learned keypoints along with their local affine transformations. Keypoints are extracted by a self-supervised keypoint detector and organized in a time series corresponding to the video frames. Prediction of keypoints, to enable transmission using lower frames per second on the source device, is performed using a Variational Recurrent Neural Network (VRNN). The predicted keypoints are then synthesized to video frames using an optical flow estimator and a generator network. This efficacy of leveraging keypoint based representations in conjunction with VRNN based prediction for both video animation and reconstruction is demonstrated on three diverse datasets. For real-time applications, our results show the effectiveness of our proposed architecture by enabling up to 2x additional bandwidth reduction over existing keypoint based video motion transfer frameworks without significantly compromising video quality.
Improving Dialogue Agents by Decomposing One Global Explicit Annotation with Local Implicit Multimodal Feedback
Authors: Dong Won Lee, Hae Won Park, Yoon Kim, Cynthia Breazeal, Louis-Philippe Morency
Date: 2024-03-17 00:00:00

We describe an approach for aligning an LLM-based dialogue agent based on global (i.e., dialogue-level) rewards, while also taking into account naturally-occurring multimodal signals. At a high level, our approach (dubbed GELI) learns a local, turn-level reward model by decomposing the human-provided Global Explicit (GE) session-level reward, using Local Implicit (LI) multimodal reward signals to crossmodally shape the reward decomposition step. This decomposed reward model is then used as part of the standard RHLF pipeline improve an LLM-based dialog agent. We run quantitative and qualitative human studies to evaluate the performance of our GELI approach, and find that it shows consistent improvements across various conversational metrics compared to baseline methods.
Domain-Guided Masked Autoencoders for Unique Player Identification
Authors: Bavesh Balaji, Jerrin Bright, Sirisha Rambhatla, Yuhao Chen, Alexander Wong, John Zelek, David A Clausi
Date: 2024-03-17 00:00:00
Tasks: Sports Analytics

Unique player identification is a fundamental module in vision-driven sports analytics. Identifying players from broadcast videos can aid with various downstream tasks such as player assessment, in-game analysis, and broadcast production. However, automatic detection of jersey numbers using deep features is challenging primarily due to: a) motion blur, b) low resolution video feed, and c) occlusions. With their recent success in various vision tasks, masked autoencoders (MAEs) have emerged as a superior alternative to conventional feature extractors. However, most MAEs simply zero-out image patches either randomly or focus on where to mask rather than how to mask. Motivated by human vision, we devise a novel domain-guided masking policy for MAEs termed d-MAE to facilitate robust feature extraction in the presence of motion blur for player identification. We further introduce a new spatio-temporal network leveraging our novel d-MAE for unique player identification. We conduct experiments on three large-scale sports datasets, including a curated baseball dataset, the SoccerNet dataset, and an in-house ice hockey dataset. We preprocess the datasets using an upgraded keyframe identification (KfID) module by focusing on frames containing jersey numbers. Additionally, we propose a keyframe-fusion technique to augment keyframes, preserving spatial and temporal context. Our spatio-temporal network showcases significant improvements, surpassing the current state-of-the-art by 8.58%, 4.29%, and 1.20% in the test set accuracies, respectively. Rigorous ablations highlight the effectiveness of our domain-guided masking approach and the refined KfID module, resulting in performance enhancements of 1.48% and 1.84% respectively, compared to original architectures.
StateFlow: Enhancing LLM Task-Solving through State-Driven Workflows
Authors: Yiran Wu, Tianwei Yue, Shaokun Zhang, Chi Wang, Qingyun Wu
Date: 2024-03-17 00:00:00
Tasks: Management

It is a notable trend to use Large Language Models (LLMs) to tackle complex tasks, e.g., tasks that require a sequence of actions and dynamic interaction with tools and external environments. In this paper, we propose StateFlow, a novel LLM-based task-solving paradigm that conceptualizes complex task-solving processes as state machines. In StateFlow, we distinguish between "process grounding" (via state and state transitions) and "sub-task solving" (through actions within a state), enhancing control and interpretability of the task-solving procedure. A state represents the status of a running process. The transitions between states are controlled by heuristic rules or decisions made by the LLM, allowing for a dynamic and adaptive progression. Upon entering a state, a series of actions is executed, involving not only calling LLMs guided by different prompts, but also the utilization of external tools as needed. Our results show that StateFlow significantly enhances LLMs' efficiency. For instance, StateFlow achieves 13% and 28% higher success rates compared to ReAct in InterCode SQL and ALFWorld benchmark, with 5x and 3x less cost respectively. We also show that StateFlow can be combined with iterative refining methods like Reflexion to further improve performance.
Pioneering SE(2)-Equivariant Trajectory Planning for Automated Driving
Authors: Steffen Hagedorn, Marcel Milich, Alexandru P. Condurache
Date: 2024-03-17 00:00:00
Tasks: motion prediction, Trajectory Planning

Planning the trajectory of the controlled ego vehicle is a key challenge in automated driving. As for human drivers, predicting the motions of surrounding vehicles is important to plan the own actions. Recent motion prediction methods utilize equivariant neural networks to exploit geometric symmetries in the scene. However, no existing method combines motion prediction and trajectory planning in a joint step while guaranteeing equivariance under roto-translations of the input space. We address this gap by proposing a lightweight equivariant planning model that generates multi-modal joint predictions for all vehicles and selects one mode as the ego plan. The equivariant network design improves sample efficiency, guarantees output stability, and reduces model parameters. We further propose equivariant route attraction to guide the ego vehicle along a high-level route provided by an off-the-shelf GPS navigation system. This module creates a momentum from embedded vehicle positions toward the route in latent space while keeping the equivariance property. Route attraction enables goal-oriented behavior without forcing the vehicle to stick to the exact route. We conduct experiments on the challenging nuScenes dataset to investigate the capability of our planner. The results show that the planned trajectory is stable under roto-translations of the input scene which demonstrates the equivariance of our model. Despite using only a small split of the dataset for training, our method improves L2 distance at 3 s by 20.6 % and surpasses the state of the art.
SQ-LLaVA: Self-Questioning for Large Vision-Language Assistant
Authors: Guohao Sun, Can Qin, Jiamian Wang, Zeyuan Chen, ran Xu, Zhiqiang Tao
Date: 2024-03-17 00:00:00
Tasks: Language Modelling, Question Answering, Self-Supervised Learning, Visual Question Answering

Recent advances in vision-language models have shown notable generalization in broad tasks through visual instruction tuning. However, bridging the gap between the pre-trained vision encoder and the large language models (LLMs) becomes the whole network's bottleneck. To improve cross-modality alignment, existing works usually consider more visual instruction data covering a broader range of vision tasks to fine-tune the model for question-answering, which, however, is costly to obtain and has not thoroughly explored the rich contextual information contained in images. This paper first attempts to harness the overlooked context within visual instruction data, training the model to self-supervised "learning" how to ask high-quality questions. In this way, we introduce a novel framework named SQ-LLaVA: Self-Questioning for Large Vision-Language Assistant. SQ-LLaVA exhibits proficiency in generating flexible and meaningful image-related questions while analyzing the visual clue and prior language knowledge, signifying an advanced level of generalized visual understanding. Moreover, fine-tuning SQ-LLaVA on higher-quality instruction data shows a performance improvement compared with traditional visual-instruction tuning methods. This improvement highlights the efficacy of self-questioning techniques in achieving a deeper and more nuanced comprehension of visual content across various contexts.
Multi-Relational Graph Neural Network for Out-of-Domain Link Prediction
Authors: Asma Sattar, Georgios Deligiorgis, Marco Trincavelli, Davide Bacciu
Date: 2024-03-17 00:00:00
Tasks: Domain Generalization, Graph Neural Network, Link Prediction

Dynamic multi-relational graphs are an expressive relational representation for data enclosing entities and relations of different types, and where relationships are allowed to vary in time. Addressing predictive tasks over such data requires the ability to find structure embeddings that capture the diversity of the relationships involved, as well as their dynamic evolution. In this work, we establish a novel class of challenging tasks for dynamic multi-relational graphs involving out-of-domain link prediction, where the relationship being predicted is not available in the input graph. We then introduce a novel Graph Neural Network model, named GOOD, designed specifically to tackle the out-of-domain generalization problem. GOOD introduces a novel design concept for multi-relation embedding aggregation, based on the idea that good representations are such when it is possible to disentangle the mixing proportions of the different relational embeddings that have produced it. We also propose five benchmarks based on two retail domains, where we show that GOOD can effectively generalize predictions out of known relationship types and achieve state-of-the-art results. Most importantly, we provide insights into problems where out-of-domain prediction might be preferred to an in-domain formulation, that is, where the relationship to be predicted has very few positive examples.
Forging the Forger: An Attempt to Improve Authorship Verification via Data Augmentation
Authors: Silvia Corbara, Alejandro Moreo
Date: 2024-03-17 00:00:00
Tasks: Authorship Verification, Data Augmentation, text-classification, Text Classification

Authorship Verification (AV) is a text classification task concerned with inferring whether a candidate text has been written by one specific author or by someone else. It has been shown that many AV systems are vulnerable to adversarial attacks, where a malicious author actively tries to fool the classifier by either concealing their writing style, or by imitating the style of another author. In this paper, we investigate the potential benefits of augmenting the classifier training set with (negative) synthetic examples. These synthetic examples are generated to imitate the style of the author of interest. We analyze the improvements in classifier prediction that this augmentation brings to bear in the task of AV in an adversarial setting. In particular, we experiment with three different generator architectures (one based on Recurrent Neural Networks, another based on small-scale transformers, and another based on the popular GPT model) and with two training strategies (one inspired by standard Language Models, and another inspired by Wasserstein Generative Adversarial Networks). We evaluate our hypothesis on five datasets (three of which have been specifically collected to represent an adversarial setting) and using two learning algorithms for the AV classifier (Support Vector Machines and Convolutional Neural Networks). This experimentation has yielded negative results, revealing that, although our methodology proves effective in many adversarial settings, its benefits are too sporadic for a pragmatical application.
Understanding Diffusion Models by Feynman's Path Integral
Authors: Yuji Hirono, Akinori Tanaka, Kenji Fukushima
Date: 2024-03-17 00:00:00
Tasks: Image Generation

Score-based diffusion models have proven effective in image generation and have gained widespread usage; however, the underlying factors contributing to the performance disparity between stochastic and deterministic (i.e., the probability flow ODEs) sampling schemes remain unclear. We introduce a novel formulation of diffusion models using Feynman's path integral, which is a formulation originally developed for quantum physics. We find this formulation providing comprehensive descriptions of score-based generative models, and demonstrate the derivation of backward stochastic differential equations and loss functions.The formulation accommodates an interpolating parameter connecting stochastic and deterministic sampling schemes, and we identify this parameter as a counterpart of Planck's constant in quantum physics. This analogy enables us to apply the Wentzel-Kramers-Brillouin (WKB) expansion, a well-established technique in quantum physics, for evaluating the negative log-likelihood to assess the performance disparity between stochastic and deterministic sampling schemes.
A Lie Group Approach to Riemannian Batch Normalization
Authors: Ziheng Chen, Yue Song, Yunmei Liu, Nicu Sebe
Date: 2024-03-17 00:00:00
Tasks: Action Recognition, EEG, Temporal Action Localization

Manifold-valued measurements exist in numerous applications within computer vision and machine learning. Recent studies have extended Deep Neural Networks (DNNs) to manifolds, and concomitantly, normalization techniques have also been adapted to several manifolds, referred to as Riemannian normalization. Nonetheless, most of the existing Riemannian normalization methods have been derived in an ad hoc manner and only apply to specific manifolds. This paper establishes a unified framework for Riemannian Batch Normalization (RBN) techniques on Lie groups. Our framework offers the theoretical guarantee of controlling both the Riemannian mean and variance. Empirically, we focus on Symmetric Positive Definite (SPD) manifolds, which possess three distinct types of Lie group structures. Using the deformation concept, we generalize the existing Lie groups on SPD manifolds into three families of parameterized Lie groups. Specific normalization layers induced by these Lie groups are then proposed for SPD neural networks. We demonstrate the effectiveness of our approach through three sets of experiments: radar recognition, human action recognition, and electroencephalography (EEG) classification. The code is available at https://github.com/GitZH-Chen/LieBN.git.
A learning-based solution approach to the application placement problem in mobile edge computing under uncertainty
Authors: Taha-Hossein Hejazi, Zahra Ghadimkhani, Arezoo Borji
Date: 2024-03-17 00:00:00
Tasks: Edge-computing, Stochastic Optimization

Placing applications in mobile edge computing servers presents a complex challenge involving many servers, users, and their requests. Existing algorithms take a long time to solve high-dimensional problems with significant uncertainty scenarios. Therefore, an efficient approach is required to maximize the quality of service while considering all technical constraints. One of these approaches is machine learning, which emulates optimal solutions for application placement in edge servers. Machine learning models are expected to learn how to allocate user requests to servers based on the spatial positions of users and servers. In this study, the problem is formulated as a two-stage stochastic programming. A sufficient amount of training records is generated by varying parameters such as user locations, their request rates, and solving the optimization model. Then, based on the distance features of each user from the available servers and their request rates, machine learning models generate decision variables for the first stage of the stochastic optimization model, which is the user-to-server request allocation, and are employed as independent decision agents that reliably mimic the optimization model. Support Vector Machines (SVM) and Multi-layer Perceptron (MLP) are used in this research to achieve practical decisions from the stochastic optimization models. The performance of each model has shown an execution effectiveness of over 80%. This research aims to provide a more efficient approach for tackling high-dimensional problems and scenarios with uncertainties in mobile edge computing by leveraging machine learning models for optimal decision-making in request allocation to edge servers. These results suggest that machine-learning models can significantly improve solution times compared to conventional approaches.