pwc-archive/papers-with-abstracts huggingface dataset:
Practical Path-based Bayesian Optimization
Authors: Jose Pablo Folch, James Odgers, Shiqiang Zhang, Robert M Lee, Behrang Shafei, David Walz, Calvin Tsay, Mark van der Wilk, Ruth Misener
Date: 2023-12-01 00:00:00
Tasks: Bayesian Optimization, Experimental Design

There has been a surge in interest in data-driven experimental design with applications to chemical engineering and drug manufacturing. Bayesian optimization (BO) has proven to be adaptable to such cases, since we can model the reactions of interest as expensive black-box functions. Sometimes, the cost of this black-box functions can be separated into two parts: (a) the cost of the experiment itself, and (b) the cost of changing the input parameters. In this short paper, we extend the SnAKe algorithm to deal with both types of costs simultaneously. We further propose extensions to the case of a maximum allowable input change, as well as to the multi-objective setting.
Investigating a domain adaptation approach for integrating different measurement instruments in a longitudinal clinical registry
Authors: Maren Hackenberg, Michelle Pfaffenlehner, Max Behrens, Astrid Pechmann, Janbernd Kirschner, Harald Binder
Date: 2023-12-01 00:00:00
Tasks: Domain Adaptation

In a longitudinal clinical registry, different measurement instruments might have been used for assessing individuals at different time points. To combine them, we investigate deep learning techniques for obtaining a joint latent representation, to which the items of different measurement instruments are mapped. This corresponds to domain adaptation, an established concept in computer science for image data. Using the proposed approach as an example, we evaluate the potential of domain adaptation in a longitudinal cohort setting with a rather small number of time points, motivated by an application with different motor function measurement instruments in a registry of spinal muscular atrophy (SMA) patients. There, we model trajectories in the latent representation by ordinary differential equations (ODEs), where person-specific ODE parameters are inferred from baseline characteristics. The goodness of fit and complexity of the ODE solutions then allows to judge the measurement instrument mappings. We subsequently explore how alignment can be improved by incorporating corresponding penalty terms into model fitting. To systematically investigate the effect of differences between measurement instruments, we consider several scenarios based on modified SMA data, including scenarios where a mapping should be feasible in principle and scenarios where no perfect mapping is available. While misalignment increases in more complex scenarios, some structure is still recovered, even if the availability of measurement instruments depends on patient state. A reasonable mapping is feasible also in the more complex real SMA dataset. These results indicate that domain adaptation might be more generally useful in statistical modeling for longitudinal registry data.
Improving Plasticity in Online Continual Learning via Collaborative Learning
Authors: Maorong Wang, Nicolas Michel, Ling Xiao, Toshihiko Yamasaki
Date: 2023-12-01 00:00:00
Proceeding: CVPR 2024 1
Tasks: Continual Learning

Online Continual Learning (CL) solves the problem of learning the ever-emerging new classification tasks from a continuous data stream. Unlike its offline counterpart, in online CL, the training data can only be seen once. Most existing online CL research regards catastrophic forgetting (i.e., model stability) as almost the only challenge. In this paper, we argue that the model's capability to acquire new knowledge (i.e., model plasticity) is another challenge in online CL. While replay-based strategies have been shown to be effective in alleviating catastrophic forgetting, there is a notable gap in research attention toward improving model plasticity. To this end, we propose Collaborative Continual Learning (CCL), a collaborative learning based strategy to improve the model's capability in acquiring new concepts. Additionally, we introduce Distillation Chain (DC), a collaborative learning scheme to boost the training of the models. We adapt CCL-DC to existing representative online CL works. Extensive experiments demonstrate that even if the learners are well-trained with state-of-the-art online CL methods, our strategy can still improve model plasticity dramatically, and thereby improve the overall performance by a large margin. The source code of our work is available at https://github.com/maorong-wang/CCL-DC.
Use Perturbations when Learning from Explanations
Authors: Juyeon Heo, Vihari Piratla, Matthew Wicker, Adrian Weller
Date: 2023-03-11 00:00:00
Proceeding: NeurIPS 2023 11

Machine learning from explanations (MLX) is an approach to learning that uses human-provided explanations of relevant or irrelevant features for each input to ensure that model predictions are right for the right reasons. Existing MLX approaches rely on local model interpretation methods and require strong model smoothing to align model and human explanations, leading to sub-optimal performance. We recast MLX as a robustness problem, where human explanations specify a lower dimensional manifold from which perturbations can be drawn, and show both theoretically and empirically how this approach alleviates the need for strong model smoothing. We consider various approaches to achieving robustness, leading to improved performance over prior MLX methods. Finally, we show how to combine robustness with an earlier MLX method, yielding state-of-the-art results on both synthetic and real-world benchmarks.
Adaptive Robust Learning using Latent Bernoulli Variables
Authors: Aleksandr Karakulev, Dave Zachariah, Prashant Singh
Date: 2023-12-01 00:00:00
Tasks: Variational Inference

We present an adaptive approach for robust learning from corrupted training sets. We identify corrupted and non-corrupted samples with latent Bernoulli variables and thus formulate the learning problem as maximization of the likelihood where latent variables are marginalized. The resulting problem is solved via variational inference, using an efficient Expectation-Maximization based method. The proposed approach improves over the state-of-the-art by automatically inferring the corruption level, while adding minimal computational overhead. We demonstrate our robust learning method and its parameter-free nature on a wide variety of machine learning tasks including online learning and deep learning where it adapts to different levels of noise and maintains high prediction accuracy.
Pathway to a fully data-driven geotechnics: lessons from materials informatics
Authors: Stephen Wu, Yu Otake, Yosuke Higo, Ikumasa Yoshida
Date: 2023-12-01 00:00:00
Tasks: Transfer Learning

This paper elucidates the challenges and opportunities inherent in integrating data-driven methodologies into geotechnics, drawing inspiration from the success of materials informatics. Highlighting the intricacies of soil complexity, heterogeneity, and the lack of comprehensive data, the discussion underscores the pressing need for community-driven database initiatives and open science movements. By leveraging the transformative power of deep learning, particularly in feature extraction from high-dimensional data and the potential of transfer learning, we envision a paradigm shift towards a more collaborative and innovative geotechnics field. The paper concludes with a forward-looking stance, emphasizing the revolutionary potential brought about by advanced computational tools like large language models in reshaping geotechnics informatics.
Timewarp: Transferable Acceleration of Molecular Dynamics by Learning Time-Coarsened Dynamics
Authors: Leon Klein, Andrew Y. K. Foong, Tor Erlend Fjelde, Bruno Mlodozeniec, Marc Brockschmidt, Sebastian Nowozin, Frank Noé, Ryota Tomioka
Date: 2023-02-02 00:00:00
Proceeding: NeurIPS 2023 11

Molecular dynamics (MD) simulation is a widely used technique to simulate molecular systems, most commonly at the all-atom resolution where equations of motion are integrated with timesteps on the order of femtoseconds ($1\textrm{fs}=10^{-15}\textrm{s}$). MD is often used to compute equilibrium properties, which requires sampling from an equilibrium distribution such as the Boltzmann distribution. However, many important processes, such as binding and folding, occur over timescales of milliseconds or beyond, and cannot be efficiently sampled with conventional MD. Furthermore, new MD simulations need to be performed for each molecular system studied. We present Timewarp, an enhanced sampling method which uses a normalising flow as a proposal distribution in a Markov chain Monte Carlo method targeting the Boltzmann distribution. The flow is trained offline on MD trajectories and learns to make large steps in time, simulating the molecular dynamics of $10^{5} - 10^{6}\:\textrm{fs}$. Crucially, Timewarp is transferable between molecular systems: once trained, we show that it generalises to unseen small peptides (2-4 amino acids) at all-atom resolution, exploring their metastable states and providing wall-clock acceleration of sampling compared to standard MD. Our method constitutes an important step towards general, transferable algorithms for accelerating MD.
A safe exploration approach to constrained Markov decision processes
Authors: Tingting Ni, Maryam Kamgarpour
Date: 2023-12-01 00:00:00
Tasks: reinforcement-learning, Safe Exploration

We consider discounted infinite-horizon constrained Markov decision processes (CMDPs), where the goal is to find an optimal policy that maximizes the expected cumulative reward while satisfying expected cumulative constraints. Motivated by the application of CMDPs in online learning for safety-critical systems, we focus on developing a model-free and \emph{simulator-free} algorithm that ensures \emph{constraint satisfaction during learning}. To this end, we employ the LB-SGD algorithm proposed in \cite{usmanova2022log}, which utilizes an interior-point approach based on the log-barrier function of the CMDP. Under the commonly assumed conditions of relaxed Fisher non-degeneracy and bounded transfer error in policy parameterization, we establish the theoretical properties of the LB-SGD algorithm. In particular, unlike existing CMDP approaches that ensure policy feasibility only upon convergence, the LB-SGD algorithm guarantees feasibility throughout the learning process and converges to the $\varepsilon$-optimal policy with a sample complexity of $\tilde{\mathcal{O}}(\varepsilon^{-6})$. Compared to the state-of-the-art policy gradient-based algorithm, C-NPG-PDA \cite{bai2022achieving2}, the LB-SGD algorithm requires an additional $\mathcal{O}(\varepsilon^{-2})$ samples to ensure policy feasibility during learning with the same Fisher non-degenerate parameterization.
A Preconditioned Interior Point Method for Support Vector Machines Using an ANOVA-Decomposition and NFFT-Based Matrix-Vector Products
Authors: Theresa Wagner, John W. Pearson, Martin Stoll
Date: 2023-12-01 00:00:00

In this paper we consider the numerical solution to the soft-margin support vector machine optimization problem. This problem is typically solved using the SMO algorithm, given the high computational complexity of traditional optimization algorithms when dealing with large-scale kernel matrices. In this work, we propose employing an NFFT-accelerated matrix-vector product using an ANOVA decomposition for the feature space that is used within an interior point method for the overall optimization problem. As this method requires the solution of a linear system of saddle point form we suggest a preconditioning approach that is based on low-rank approximations of the kernel matrix together with a Krylov subspace solver. We compare the accuracy of the ANOVA-based kernel with the default LIBSVM implementation. We investigate the performance of the different preconditioners as well as the accuracy of the ANOVA kernel on several large-scale datasets.
RIS-Based On-the-Air Semantic Communications -- a Diffractional Deep Neural Network Approach
Authors: Shuyi Chen, Yingzhe Hui, Yifan Qin, Yueyi Yuan, Weixiao Meng, Xuewen Luo, Hsiao-Hwa Chen
Date: 2023-12-01 00:00:00
Tasks: Semantic Communication

Semantic communication has gained significant attention recently due to its advantages in achieving higher transmission efficiency by focusing on semantic information instead of bit-level information. However, current AI-based semantic communication methods require digital hardware for implementation. With the rapid advancement on reconfigurable intelligence surfaces (RISs), a new approach called on-the-air diffractional deep neural networks (D$^2$NN) can be utilized to enable semantic communications on the wave domain. This paper proposes a new paradigm of RIS-based on-the-air semantic communications, where the computational process occurs inherently as wireless signals pass through RISs. We present the system model and discuss the data and control flows of this scheme, followed by a performance analysis using image transmission as an example. In comparison to traditional hardware-based approaches, RIS-based semantic communications offer appealing features, such as light-speed computation, low computational power requirements, and the ability to handle multiple tasks simultaneously.
Spatial-Temporal-Decoupled Masked Pre-training for Spatiotemporal Forecasting
Authors: Haotian Gao, Renhe Jiang, Zheng Dong, Jinliang Deng, Yuxin Ma, Xuan Song
Date: 2023-12-01 00:00:00
Tasks: Time Series, Traffic Prediction

Spatiotemporal forecasting techniques are significant for various domains such as transportation, energy, and weather. Accurate prediction of spatiotemporal series remains challenging due to the complex spatiotemporal heterogeneity. In particular, current end-to-end models are limited by input length and thus often fall into spatiotemporal mirage, i.e., similar input time series followed by dissimilar future values and vice versa. To address these problems, we propose a novel self-supervised pre-training framework Spatial-Temporal-Decoupled Masked Pre-training (STD-MAE) that employs two decoupled masked autoencoders to reconstruct spatiotemporal series along the spatial and temporal dimensions. Rich-context representations learned through such reconstruction could be seamlessly integrated by downstream predictors with arbitrary architectures to augment their performances. A series of quantitative and qualitative evaluations on six widely used benchmarks (PEMS03, PEMS04, PEMS07, PEMS08, METR-LA, and PEMS-BAY) are conducted to validate the state-of-the-art performance of STD-MAE. Codes are available at https://github.com/Jimmy-7664/STD-MAE.
Bayesian causal discovery from unknown general interventions
Authors: Alessandro Mascaro, Federico Castelletti
Date: 2023-12-01 00:00:00
Tasks: Bayesian Inference, Causal Discovery

We consider the problem of learning causal Directed Acyclic Graphs (DAGs) using combinations of observational and interventional experimental data. Current methods tailored to this setting assume that interventions either destroy parent-child relations of the intervened (target) nodes or only alter such relations without modifying the parent sets, even when the intervention targets are unknown. We relax this assumption by proposing a Bayesian method for causal discovery from general interventions, which allow for modifications of the parent sets of the unknown targets. Even in this framework, DAGs and general interventions may be identifiable only up to some equivalence classes. We provide graphical characterizations of such interventional Markov equivalence and devise compatible priors for Bayesian inference that guarantee score equivalence of indistinguishable structures. We then develop a Markov Chain Monte Carlo (MCMC) scheme to approximate the posterior distribution over DAGs, intervention targets and induced parent sets. Finally, we evaluate the proposed methodology on both simulated and real protein expression data.
VEXIR2Vec: An Architecture-Neutral Embedding Framework for Binary Similarity
Authors: S. VenkataKeerthy, Soumya Banerjee, Sayan Dey, Yashas Andaluri, Raghul PS, Subrahmanyam Kalyanasundaram, Fernando Magno Quintão Pereira, Ramakrishna Upadrasta
Date: 2023-12-01 00:00:00
Tasks: Graph Embedding, Knowledge Graph Embedding

Binary similarity involves determining whether two binary programs exhibit similar functionality, often originating from the same source code. In this work, we propose VexIR2Vec, an approach for binary similarity using VEX-IR, an architecture-neutral Intermediate Representation (IR). We extract the embeddings from sequences of basic blocks, termed peepholes, derived by random walks on the control-flow graph. The peepholes are normalized using transformations inspired by compiler optimizations. The VEX-IR Normalization Engine mitigates, with these transformations, the architectural and compiler-induced variations in binaries while exposing semantic similarities. We then learn the vocabulary of representations at the entity level of the IR using the knowledge graph embedding techniques in an unsupervised manner. This vocabulary is used to derive function embeddings for similarity assessment using VexNet, a feed-forward Siamese network designed to position similar functions closely and separate dissimilar ones in an n-dimensional space. This approach is amenable for both diffing and searching tasks, ensuring robustness against Out-Of-Vocabulary (OOV) issues. We evaluate VexIR2Vec on a dataset comprising 2.7M functions and 15.5K binaries from 7 projects compiled across 12 compilers targeting x86 and ARM architectures. In diffing experiments, VexIR2Vec outperforms the nearest baselines by $40\%$, $18\%$, $21\%$, and $60\%$ in cross-optimization, cross-compilation, cross-architecture, and obfuscation settings, respectively. In the searching experiment, VexIR2Vec achieves a mean average precision of $0.76$, outperforming the nearest baseline by $46\%$. Our framework is highly scalable and is built as a lightweight, multi-threaded, parallel library using only open-source tools. VexIR2Vec is $3.1$-$3.5 \times$ faster than the closest baselines and orders-of-magnitude faster than other tools.
Which Augmentation Should I Use? An Empirical Investigation of Augmentations for Self-Supervised Phonocardiogram Representation Learning
Authors: Aristotelis Ballas, Vasileios Papapanagiotou, Christos Diou
Date: 2023-12-01 00:00:00
Tasks: Contrastive Learning, Representation Learning, Self-Supervised Learning

Despite recent advancements in deep learning, its application in real-world medical settings, such as phonocardiogram (PCG) classification, remains limited. A significant barrier is the lack of high-quality annotated datasets, which hampers the development of robust, generalizable models that can perform well on newly collected, out-of-distribution (OOD) data. Self-Supervised Learning (SSL) contrastive learning, has shown promise in mitigating the issue of data scarcity by using unlabeled data to enhance model robustness. Even though SSL methods have been proposed and researched in other domains, works focusing on the impact of data augmentations on model robustness for PCG classification are limited. In particular, while augmentations are a key component in SSL, selecting the most suitable policy during training is highly challenging. Improper augmentations can lead to substantial performance degradation and even hinder a network's ability to learn meaningful representations. Addressing this gap, our research aims to explore and evaluate a wide range of audio-based augmentations and uncover combinations that enhance SSL model performance in PCG classification. We conduct a comprehensive comparative analysis across multiple datasets, assessing the impact of various augmentations on model performance. Our findings reveal that depending on the training distribution, augmentation choice significantly influences model robustness, with fully-supervised models experiencing up to a 32\% drop in effectiveness when evaluated on unseen data, while SSL models demonstrate greater resilience, losing only 10\% or even improving in some cases. This study also highlights the most promising and appropriate augmentations for PCG signal processing, by calculating their effect size on training. These insights equip researchers with valuable guidelines for developing reliable models in PCG signal processing.
REDUCR: Robust Data Downsampling Using Class Priority Reweighting
Authors: William Bankes, George Hughes, Ilija Bogunovic, Zi Wang
Date: 2023-12-01 00:00:00
Tasks: text-classification, Text Classification

Modern machine learning models are becoming increasingly expensive to train for real-world image and text classification tasks, where massive web-scale data is collected in a streaming fashion. To reduce the training cost, online batch selection techniques have been developed to choose the most informative datapoints. However, these techniques can suffer from poor worst-class generalization performance due to class imbalance and distributional shifts. This work introduces REDUCR, a robust and efficient data downsampling method that uses class priority reweighting. REDUCR reduces the training data while preserving worst-class generalization performance. REDUCR assigns priority weights to datapoints in a class-aware manner using an online learning algorithm. We demonstrate the data efficiency and robust performance of REDUCR on vision and text classification tasks. On web-scraped datasets with imbalanced class distributions, REDUCR significantly improves worst-class test accuracy (and average accuracy), surpassing state-of-the-art methods by around 15%.
Backbone-based Dynamic Graph Spatio-Temporal Network for Epidemic Forecasting
Authors: Junkai Mao, Yuexing Han, Gouhei Tanaka, Bing Wang
Date: 2023-12-01 00:00:00

Accurate epidemic forecasting is a critical task in controlling disease transmission. Many deep learning-based models focus only on static or dynamic graphs when constructing spatial information, ignoring their relationship. Additionally, these models often rely on recurrent structures, which can lead to error accumulation and computational time consumption. To address the aforementioned problems, we propose a novel model called Backbone-based Dynamic Graph Spatio-Temporal Network (BDGSTN). Intuitively, the continuous and smooth changes in graph structure, make adjacent graph structures share a basic pattern. To capture this property, we use adaptive methods to generate static backbone graphs containing the primary information and temporal models to generate dynamic temporal graphs of epidemic data, fusing them to generate a backbone-based dynamic graph. To overcome potential limitations associated with recurrent structures, we introduce a linear model DLinear to handle temporal dependencies and combine it with dynamic graph convolution for epidemic forecasting. Extensive experiments on two datasets demonstrate that BDGSTN outperforms baseline models and ablation comparison further verifies the effectiveness of model components. Furthermore, we analyze and measure the significance of backbone and temporal graphs by using information metrics from different aspects. Finally, we compare model parameter volume and training time to confirm the superior complexity and efficiency of BDGSTN.