pwc-archive/papers-with-abstracts huggingface dataset:
SupSiam: Non-contrastive Auxiliary Loss for Learning from Molecular Conformers
Authors: Michael Maser, Ji Won Park, Joshua Yao-Yu Lin, Jae Hyeon Lee, Nathan C. Frey, Andrew Watkins
Date: 2023-02-15 00:00:00
Tasks: Activity Prediction, Drug Discovery, regression

We investigate Siamese networks for learning related embeddings for augmented samples of molecular conformers. We find that a non-contrastive (positive-pair only) auxiliary task aids in supervised training of Euclidean neural networks (E3NNs) and increases manifold smoothness (MS) around point-cloud geometries. We demonstrate this property for multiple drug-activity prediction tasks while maintaining relevant performance metrics, and propose an extension of MS to probabilistic and regression settings. We provide an analysis of representation collapse, finding substantial effects of task-weighting, latent dimension, and regularization. We expect the presented protocol to aid in the development of reliable E3NNs from molecular conformers, even for small-data drug discovery programs.
Streamlining models with explanations in the learning loop
Authors: Francesco Lomuscio, Paolo Bajardi, Alan Perotti, Elvio G. Amparore
Date: 2023-02-15 00:00:00
Tasks: Feature Engineering

Several explainable AI methods allow a Machine Learning user to get insights on the classification process of a black-box model in the form of local linear explanations. With such information, the user can judge which features are locally relevant for the classification outcome, and get an understanding of how the model reasons. Standard supervised learning processes are purely driven by the original features and target labels, without any feedback loop informed by the local relevance of the features identified by the post-hoc explanations. In this paper, we exploit this newly obtained information to design a feature engineering phase, where we combine explanations with feature values. To do so, we develop two different strategies, named Iterative Dataset Weighting and Targeted Replacement Values, which generate streamlined models that better mimic the explanation process presented to the user. We show how these streamlined models compare to the original black-box classifiers, in terms of accuracy and compactness of the newly produced explanations.
XploreNAS: Explore Adversarially Robust & Hardware-efficient Neural Architectures for Non-ideal Xbars
Authors: Abhiroop Bhattacharjee, Abhishek Moitra, Priyadarshini Panda
Date: 2023-02-15 00:00:00
Tasks: Adversarial Robustness, Neural Architecture Search

Compute In-Memory platforms such as memristive crossbars are gaining focus as they facilitate acceleration of Deep Neural Networks (DNNs) with high area and compute-efficiencies. However, the intrinsic non-idealities associated with the analog nature of computing in crossbars limits the performance of the deployed DNNs. Furthermore, DNNs are shown to be vulnerable to adversarial attacks leading to severe security threats in their large-scale deployment. Thus, finding adversarially robust DNN architectures for non-ideal crossbars is critical to the safe and secure deployment of DNNs on the edge. This work proposes a two-phase algorithm-hardware co-optimization approach called XploreNAS that searches for hardware-efficient & adversarially robust neural architectures for non-ideal crossbar platforms. We use the one-shot Neural Architecture Search (NAS) approach to train a large Supernet with crossbar-awareness and sample adversarially robust Subnets therefrom, maintaining competitive hardware-efficiency. Our experiments on crossbars with benchmark datasets (SVHN, CIFAR10 & CIFAR100) show upto ~8-16% improvement in the adversarial robustness of the searched Subnets against a baseline ResNet-18 model subjected to crossbar-aware adversarial training. We benchmark our robust Subnets for Energy-Delay-Area-Products (EDAPs) using the Neurosim tool and find that with additional hardware-efficiency driven optimizations, the Subnets attain ~1.5-1.6x lower EDAPs than ResNet-18 baseline.
Data Forensics in Diffusion Models: A Systematic Analysis of Membership Privacy
Authors: Derui Zhu, Dingfan Chen, Jens Grossklags, Mario Fritz
Date: 2023-02-15 00:00:00
Tasks: Image Generation

In recent years, diffusion models have achieved tremendous success in the field of image generation, becoming the stateof-the-art technology for AI-based image processing applications. Despite the numerous benefits brought by recent advances in diffusion models, there are also concerns about their potential misuse, specifically in terms of privacy breaches and intellectual property infringement. In particular, some of their unique characteristics open up new attack surfaces when considering the real-world deployment of such models. With a thorough investigation of the attack vectors, we develop a systematic analysis of membership inference attacks on diffusion models and propose novel attack methods tailored to each attack scenario specifically relevant to diffusion models. Our approach exploits easily obtainable quantities and is highly effective, achieving near-perfect attack performance (>0.9 AUCROC) in realistic scenarios. Our extensive experiments demonstrate the effectiveness of our method, highlighting the importance of considering privacy and intellectual property risks when using diffusion models in image generation tasks.
Benchmarking Continuous Time Models for Predicting Multiple Sclerosis Progression
Authors: Alexander Norcliffe, Lev Proleev, Diana Mincu, Fletcher Lee Hartsell, Katherine Heller, Subhrajit Roy
Date: 2023-02-15 00:00:00
Tasks: Benchmarking

Multiple sclerosis is a disease that affects the brain and spinal cord, it can lead to severe disability and has no known cure. The majority of prior work in machine learning for multiple sclerosis has been centered around using Magnetic Resonance Imaging scans or laboratory tests; these modalities are both expensive to acquire and can be unreliable. In a recent paper it was shown that disease progression can be predicted effectively using performance outcome measures and demographic data. In our work we build on this to investigate the modeling side, using continuous time models to predict progression. We benchmark four continuous time models using a publicly available multiple sclerosis dataset. We find that the best continuous model is often able to outperform the best benchmarked discrete time model. We also carry out an extensive ablation to discover the sources of performance gains, we find that standardizing existing features leads to a larger performance increase than interpolating missing features.
Almost Sure Saddle Avoidance of Stochastic Gradient Methods without the Bounded Gradient Assumption
Authors: Jun Liu, Ye Yuan
Date: 2023-02-15 00:00:00

We prove that various stochastic gradient descent methods, including the stochastic gradient descent (SGD), stochastic heavy-ball (SHB), and stochastic Nesterov's accelerated gradient (SNAG) methods, almost surely avoid any strict saddle manifold. To the best of our knowledge, this is the first time such results are obtained for SHB and SNAG methods. Moreover, our analysis expands upon previous studies on SGD by removing the need for bounded gradients of the objective function and uniformly bounded noise. Instead, we introduce a more practical local boundedness assumption for the noisy gradient, which is naturally satisfied in empirical risk minimization problems typically seen in training of neural networks.
Dataset Interfaces: Diagnosing Model Failures Using Controllable Counterfactual Generation
Authors: Joshua Vendrow, Saachi Jain, Logan Engstrom, Aleksander Madry
Date: 2023-02-15 00:00:00
Tasks: counterfactual

Distribution shift is a major source of failure for machine learning models. However, evaluating model reliability under distribution shift can be challenging, especially since it may be difficult to acquire counterfactual examples that exhibit a specified shift. In this work, we introduce the notion of a dataset interface: a framework that, given an input dataset and a user-specified shift, returns instances from that input distribution that exhibit the desired shift. We study a number of natural implementations for such an interface, and find that they often introduce confounding shifts that complicate model evaluation. Motivated by this, we propose a dataset interface implementation that leverages Textual Inversion to tailor generation to the input distribution. We then demonstrate how applying this dataset interface to the ImageNet dataset enables studying model behavior across a diverse array of distribution shifts, including variations in background, lighting, and attributes of the objects. Code available at https://github.com/MadryLab/dataset-interfaces.
Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Adversarial Networks
Authors: Atabey Ünlü, Elif Çevrim, Melih Gökay Yiğit, Ahmet Sarıgün, Hayriye Çelikbilek, Osman Bayram, Deniz Cansen Kahraman, Abdurrahman Olğaç, Ahmet Sureyya Rifaioğlu, Erden Banoğlu, Tunca Doğan
Date: 2023-02-15 00:00:00
Tasks: Generative Adversarial Network, Molecular Graph Generation

Discovering novel drug candidate molecules is one of the most fundamental and critical steps in drug development. Generative deep learning models, which create synthetic data given a probability distribution, offer a high potential for designing de novo molecules. However, to be utilisable in real life drug development pipelines, these models should be able to design drug like and target centric molecules. In this study, we propose an end to end generative system, DrugGEN, for the de novo design of drug candidate molecules that interact with intended target proteins. The proposed method represents molecules as graphs and processes them via a generative adversarial network comprising graph transformer layers. The system is trained using a large dataset of drug like compounds and target specific bioactive molecules to design effective inhibitory molecules against the AKT1 protein, which is critically important in developing treatments for various types of cancer. We conducted molecular docking and dynamics to assess the target centric generation performance of the model, as well as attention score visualisation to examine model interpretability. In parallel, selected compounds were chemically synthesised and evaluated in the context of in vitro enzymatic assays, which identified two bioactive molecules that inhibited AKT1 at low micromolar concentrations. These results indicate that DrugGEN's de novo molecules have a high potential for interacting with the AKT1 protein at the level of its native ligands. Using the open access DrugGEN codebase, it is possible to easily train models for other druggable proteins, given a dataset of experimentally known bioactive molecules.
A dataset for Audio-Visual Sound Event Detection in Movies
Authors: Rajat Hebbar, Digbalay Bose, Krishna Somandepalli, Veena Vijai, Shrikanth Narayanan
Date: 2023-02-14 00:00:00
Tasks: Event Detection, Self-Driving Cars, Sound Classification, Sound Event Detection

Audio event detection is a widely studied audio processing task, with applications ranging from self-driving cars to healthcare. In-the-wild datasets such as Audioset have propelled research in this field. However, many efforts typically involve manual annotation and verification, which is expensive to perform at scale. Movies depict various real-life and fictional scenarios which makes them a rich resource for mining a wide-range of audio events. In this work, we present a dataset of audio events called Subtitle-Aligned Movie Sounds (SAM-S). We use publicly-available closed-caption transcripts to automatically mine over 110K audio events from 430 movies. We identify three dimensions to categorize audio events: sound, source, quality, and present the steps involved to produce a final taxonomy of 245 sounds. We discuss the choices involved in generating the taxonomy, and also highlight the human-centered nature of sounds in our dataset. We establish a baseline performance for audio-only sound classification of 34.76% mean average precision and show that incorporating visual information can further improve the performance by about 5%. Data and code are made available for research at https://github.com/usc-sail/mica-subtitle-aligned-movie-sounds
On Classification-Calibration of Gamma-Phi Losses
Authors: Yutong Wang, Clayton D. Scott
Date: 2023-02-14 00:00:00
Tasks: Classification

Gamma-Phi losses constitute a family of multiclass classification loss functions that generalize the logistic and other common losses, and have found application in the boosting literature. We establish the first general sufficient condition for the classification-calibration (CC) of such losses. To our knowledge, this sufficient condition gives the first family of nonconvex multiclass surrogate losses for which CC has been fully justified. In addition, we show that a previously proposed sufficient condition is in fact not sufficient. This contribution highlights a technical issue that is important in the study of multiclass CC but has been neglected in prior work.
Semi-Supervised Visual Tracking of Marine Animals using Autonomous Underwater Vehicles
Authors: Levi Cai, Nathan E. McGuire, Roger Hanlon, T. Aran Mooney, Yogesh Girdhar
Date: 2023-02-14 00:00:00
Tasks: GPU, Visual Tracking

In-situ visual observations of marine organisms is crucial to developing behavioural understandings and their relations to their surrounding ecosystem. Typically, these observations are collected via divers, tags, and remotely-operated or human-piloted vehicles. Recently, however, autonomous underwater vehicles equipped with cameras and embedded computers with GPU capabilities are being developed for a variety of applications, and in particular, can be used to supplement these existing data collection mechanisms where human operation or tags are more difficult. Existing approaches have focused on using fully-supervised tracking methods, but labelled data for many underwater species are severely lacking. Semi-supervised trackers may offer alternative tracking solutions because they require less data than fully-supervised counterparts. However, because there are not existing realistic underwater tracking datasets, the performance of semi-supervised tracking algorithms in the marine domain is not well understood. To better evaluate their performance and utility, in this paper we provide (1) a novel dataset specific to marine animals located at http://warp.whoi.edu/vmat/, (2) an evaluation of state-of-the-art semi-supervised algorithms in the context of underwater animal tracking, and (3) an evaluation of real-world performance through demonstrations using a semi-supervised algorithm on-board an autonomous underwater vehicle to track marine animals in the wild.
Spatially heterogeneous learning by a deep student machine
Authors: Hajime Yoshino
Date: 2023-02-15 00:00:00

Deep neural networks (DNN) with a huge number of adjustable parameters remain largely black boxes. To shed light on the hidden layers of DNN, we study supervised learning by a DNN of width $N$ and depth $L$ consisting of $NL$ perceptrons with $c$ inputs by a statistical mechanics approach called the teacher-student setting. We consider an ensemble of student machines that exactly reproduce $M$ sets of $N$ dimensional input/output relations provided by a teacher machine. We show that the problem becomes exactly solvable in what we call as 'dense limit': $N \gg c \gg 1$ and $M \gg 1$ with fixed $\alpha=M/c$ using the replica method developed in (H. Yoshino, (2020)). We also study the model numerically performing simple greedy MC simulations. Simulations reveal that learning by the DNN is quite heterogeneous in the network space: configurations of the teacher and the student machines are more correlated within the layers closer to the input/output boundaries while the central region remains much less correlated due to the over-parametrization in qualitative agreement with the theoretical prediction. We evaluate the generalization-error of the DNN with various depth $L$ both theoretically and numerically. Remarkably both the theory and simulation suggest generalization-ability of the student machines, which are only weakly correlated with the teacher in the center, does not vanish even in the deep limit $L \gg 1$ where the system becomes heavily over-parametrized. We also consider the impact of effective dimension $D(\leq N)$ of data by incorporating the hidden manifold model (S. Goldt et. al., (2020)) into our model. The theory implies that the loop corrections to the dense limit become enhanced by either decreasing the width $N$ or decreasing the effective dimension $D$ of the data. Simulation suggests both lead to significant improvements in generalization-ability.
Bandit Social Learning: Exploration under Myopic Behavior
Authors: Kiarash Banihashem, Mohammadtaghi Hajiaghayi, Suho Shin, Aleksandrs Slivkins
Date: 2023-02-15 00:00:00
Tasks: Multi-Armed Bandits

We study social learning dynamics motivated by reviews on online platforms. The agents collectively follow a simple multi-armed bandit protocol, but each agent acts myopically, without regards to exploration. We allow the greedy (exploitation-only) algorithm, as well as a wide range of behavioral biases. Specifically, we allow myopic behaviors that are consistent with (parameterized) confidence intervals for the arms' expected rewards. We derive stark learning failures for any such behavior, and provide matching positive results. The learning-failure results extend to Bayesian agents and Bayesian bandit environments. In particular, we obtain general, quantitatively strong results on failure of the greedy bandit algorithm, both for ``frequentist" and ``Bayesian" versions. Failure results known previously are quantitatively weak, and either trivial or very specialized. Thus, we provide a theoretical foundation for designing non-trivial bandit algorithms, \ie algorithms that intentionally explore, which has been missing from the literature. Our general behavioral model can be interpreted as agents' optimism or pessimism. The matching positive results entail a maximal allowed amount of optimism. Moreover, we find that no amount of pessimism helps against the learning failures, whereas even a small-but-constant fraction of extreme optimists avoids the failures and leads to near-optimal regret rates.
Bridging the Usability Gap: Theoretical and Methodological Advances for Spectral Learning of Hidden Markov Models
Authors: Xiaoyuan Ma, Jordan Rodu
Date: 2023-02-15 00:00:00

The Baum-Welch (B-W) algorithm is the most widely accepted method for inferring hidden Markov models (HMM). However, it is prone to getting stuck in local optima, and can be too slow for many real-time applications. Spectral learning of HMMs (SHMM), based on the method of moments (MOM) has been proposed in the literature to overcome these obstacles. Despite its promises, asymptotic theory for SHMM has been elusive, and the long-run performance of SHMM can degrade due to unchecked propagation of error. In this paper, we (1) provide an asymptotic distribution for the approximate error of the likelihood estimated by SHMM, (2) propose a novel algorithm called projected SHMM (PSHMM) that mitigates the problem of error propagation, and (3) develop online learning variants of both SHMM and PSHMM that accommodate potential nonstationarity. We compare the performance of SHMM with PSHMM and estimation through the B-W algorithm on both simulated data and data from real world applications, and find that PSHMM not only retains the computational advantages of SHMM, but also provides more robust estimation and forecasting.
A model-free feature selection technique of feature screening and random forest based recursive feature elimination
Authors: Siwei Xia, Yuehan Yang
Date: 2023-02-15 00:00:00
Tasks: Computational Efficiency, feature selection, regression

In this paper, we propose a model-free feature selection method for ultra-high dimensional data with mass features. This is a two phases procedure that we propose to use the fused Kolmogorov filter with the random forest based RFE to remove model limitations and reduce the computational complexity. The method is fully nonparametric and can work with various types of datasets. It has several appealing characteristics, i.e., accuracy, model-free, and computational efficiency, and can be widely used in practical problems, such as multiclass classification, nonparametric regression, and Poisson regression, among others. We show that the proposed method is selection consistent and $L_2$ consistent under weak regularity conditions. We further demonstrate the superior performance of the proposed method over other existing methods by simulations and real data examples.
Excess risk bound for deep learning under weak dependence
Authors: William Kengne
Date: 2023-02-15 00:00:00
Tasks: Deep Learning, Time Series, Time Series Analysis, Time Series Classification, Time Series Prediction

This paper considers deep neural networks for learning weakly dependent processes in a general framework that includes, for instance, regression estimation, time series prediction, time series classification. The $\psi$-weak dependence structure considered is quite large and covers other conditions such as mixing, association,$\ldots$ Firstly, the approximation of smooth functions by deep neural networks with a broad class of activation functions is considered. We derive the required depth, width and sparsity of a deep neural network to approximate any H\"{o}lder smooth function, defined on any compact set $\mx$. Secondly, we establish a bound of the excess risk for the learning of weakly dependent observations by deep neural networks. When the target function is sufficiently smooth, this bound is close to the usual $\mathcal{O}(n^{-1/2})$.
Versatile User Identification in Extended Reality using Pretrained Similarity-Learning
Authors: Christian Rack, Konstantin Kobs, Tamara Fernando, Andreas Hotho, Marc Erich Latoschik
Date: 2023-02-15 00:00:00
Tasks: Metric Learning, Unity, User Identification

Various machine learning approaches have proven to be useful for user verification and identification based on motion data in eXtended Reality (XR). However, their real-world application still faces significant challenges concerning versatility, i.e., in terms of extensibility and generalization capability. This article presents a solution that is both extensible to new users without expensive retraining, and that generalizes well across different sessions, devices, and user tasks. To this end, we developed a similarity-learning model and pretrained it on the "Who Is Alyx?" dataset. This dataset features a wide array of tasks and hence motions from users playing the VR game "Half-Life: Alyx". In contrast to previous works, we used a dedicated set of users for model validation and final evaluation. Furthermore, we extended this evaluation using an independent dataset that features completely different users, tasks, and three different XR devices. In comparison with a traditional classification-learning baseline, our model shows superior performance, especially in scenarios with limited enrollment data. The pretraining process allows immediate deployment in a diverse range of XR applications while maintaining high versatility. Looking ahead, our approach paves the way for easy integration of pretrained motion-based identification models in production XR systems.