pwc-archive/papers-with-abstracts huggingface dataset:
Policy Gradients for Probabilistic Constrained Reinforcement Learning
Authors: Weiqin Chen, Dharmashankar Subramanian, Santiago Paternain
Date: 2022-10-02 00:00:00
Tasks: reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

This paper considers the problem of learning safe policies in the context of reinforcement learning (RL). In particular, we consider the notion of probabilistic safety. This is, we aim to design policies that maintain the state of the system in a safe set with high probability. This notion differs from cumulative constraints often considered in the literature. The challenge of working with probabilistic safety is the lack of expressions for their gradients. Indeed, policy optimization algorithms rely on gradients of the objective function and the constraints. To the best of our knowledge, this work is the first one providing such explicit gradient expressions for probabilistic constraints. It is worth noting that the gradient of this family of constraints can be applied to various policy-based algorithms. We demonstrate empirically that it is possible to handle probabilistic constraints in a continuous navigation problem.
Uncertainty estimations methods for a deep learning model to aid in clinical decision-making -- a clinician's perspective
Authors: Michael Dohopolski, Kai Wang, Biling Wang, Ti Bai, Dan Nguyen, David Sher, Steve Jiang, Jing Wang
Date: 2022-10-02 00:00:00
Tasks: Decision Making, Sensitivity, Specificity, Variational Inference

Prediction uncertainty estimation has clinical significance as it can potentially quantify prediction reliability. Clinicians may trust 'blackbox' models more if robust reliability information is available, which may lead to more models being adopted into clinical practice. There are several deep learning-inspired uncertainty estimation techniques, but few are implemented on medical datasets -- fewer on single institutional datasets/models. We sought to compare dropout variational inference (DO), test-time augmentation (TTA), conformal predictions, and single deterministic methods for estimating uncertainty using our model trained to predict feeding tube placement for 271 head and neck cancer patients treated with radiation. We compared the area under the curve (AUC), sensitivity, specificity, positive predictive value (PPV), and negative predictive value (NPV) trends for each method at various cutoffs that sought to stratify patients into 'certain' and 'uncertain' cohorts. These cutoffs were obtained by calculating the percentile "uncertainty" within the validation cohort and applied to the testing cohort. Broadly, the AUC, sensitivity, and NPV increased as the predictions were more 'certain' -- i.e., lower uncertainty estimates. However, when a majority vote (implementing 2/3 criteria: DO, TTA, conformal predictions) or a stricter approach (3/3 criteria) were used, AUC, sensitivity, and NPV improved without a notable loss in specificity or PPV. Especially for smaller, single institutional datasets, it may be important to evaluate multiple estimations techniques before incorporating a model into clinical practice.
GFlowNets and variational inference
Authors: Nikolay Malkin, Salem Lahlou, Tristan Deleu, Xu Ji, Edward Hu, Katie Everett, Dinghuai Zhang, Yoshua Bengio
Date: 2022-10-02 00:00:00
Tasks: Diversity, Reinforcement Learning (RL), Variational Inference

This paper builds bridges between two families of probabilistic algorithms: (hierarchical) variational inference (VI), which is typically used to model distributions over continuous spaces, and generative flow networks (GFlowNets), which have been used for distributions over discrete structures such as graphs. We demonstrate that, in certain cases, VI algorithms are equivalent to special cases of GFlowNets in the sense of equality of expected gradients of their learning objectives. We then point out the differences between the two families and show how these differences emerge experimentally. Notably, GFlowNets, which borrow ideas from reinforcement learning, are more amenable than VI to off-policy training without the cost of high gradient variance induced by importance sampling. We argue that this property of GFlowNets can provide advantages for capturing diversity in multimodal target distributions.
Large-scale machine-learning-assisted exploration of the whole materials space
Authors: Jonathan Schmidt, Noah Hoffmann, Hai-Chen Wang, Pedro Borlido, Pedro J. M. A. Carriço, Tiago F. T. Cerqueira, Silvana Botti, Miguel A. L. Marques
Date: 2022-10-02 00:00:00
Tasks: Graph Attention

Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal structures. Previous networks trained on two million materials exhibited, however, strong biases originating from underrepresented chemical elements and structural prototypes in the available data. We tackled this issue computing additional data to provide better balance across both chemical and crystal-symmetry space. Crystal-graph networks trained with this new data show unprecedented generalization accuracy, and allow for reliable, accelerated exploration of the whole space of inorganic compounds. We applied this universal network to perform machine-learning assisted high-throughput materials searches including 2500 binary and ternary structure prototypes and spanning about 1 billion compounds. After validation using density-functional theory, we uncover in total 19512 additional materials on the convex hull of thermodynamic stability and ~150000 compounds with a distance of less than 50 meV/atom from the hull. Combining again machine learning and ab-initio methods, we finally evaluate the discovered materials for applications as superconductors, superhard materials, and we look for candidates with large gap deformation potentials, finding several compounds with extreme values of these properties.
Deep Invertible Approximation of Topologically Rich Maps between Manifolds
Authors: Michael Puthawala, Matti Lassas, Ivan Dokmanic, Pekka Pankka, Maarten de Hoop
Date: 2022-10-02 00:00:00
Tasks: Topological Data Analysis

How can we design neural networks that allow for stable universal approximation of maps between topologically interesting manifolds? The answer is with a coordinate projection. Neural networks based on topological data analysis (TDA) use tools such as persistent homology to learn topological signatures of data and stabilize training but may not be universal approximators or have stable inverses. Other architectures universally approximate data distributions on submanifolds but only when the latter are given by a single chart, making them unable to learn maps that change topology. By exploiting the topological parallels between locally bilipschitz maps, covering spaces, and local homeomorphisms, and by using universal approximation arguments from machine learning, we find that a novel network of the form $\mathcal{T} \circ p \circ \mathcal{E}$, where $\mathcal{E}$ is an injective network, $p$ a fixed coordinate projection, and $\mathcal{T}$ a bijective network, is a universal approximator of local diffeomorphisms between compact smooth submanifolds embedded in $\mathbb{R}^n$. We emphasize the case when the target map changes topology. Further, we find that by constraining the projection $p$, multivalued inversions of our networks can be computed without sacrificing universality. As an application, we show that learning a group invariant function with unknown group action naturally reduces to the question of learning local diffeomorphisms for finite groups. Our theory permits us to recover orbits of the group action. We also outline possible extensions of our architecture to address molecular imaging of molecules with symmetries. Finally, our analysis informs the choice of topologically expressive starting spaces in generative problems.
AI-Assisted Discovery of Quantitative and Formal Models in Social Science
Authors: Julia Balla, Sihao Huang, Owen Dugan, Rumen Dangovski, Marin Soljacic
Date: 2022-10-02 00:00:00
Tasks: counterfactual, Sociology, Symbolic Regression

In social science, formal and quantitative models, such as ones describing economic growth and collective action, are used to formulate mechanistic explanations, provide predictions, and uncover questions about observed phenomena. Here, we demonstrate the use of a machine learning system to aid the discovery of symbolic models that capture nonlinear and dynamical relationships in social science datasets. By extending neuro-symbolic methods to find compact functions and differential equations in noisy and longitudinal data, we show that our system can be used to discover interpretable models from real-world data in economics and sociology. Augmenting existing workflows with symbolic regression can help uncover novel relationships and explore counterfactual models during the scientific process. We propose that this AI-assisted framework can bridge parametric and non-parametric models commonly employed in social science research by systematically exploring the space of nonlinear models and enabling fine-grained control over expressivity and interpretability.
Adaptive Smoothness-weighted Adversarial Training for Multiple Perturbations with Its Stability Analysis
Authors: Jiancong Xiao, Zeyu Qin, Yanbo Fan, Baoyuan Wu, Jue Wang, Zhi-Quan Luo
Date: 2022-10-02 00:00:00
Tasks: Adversarial Robustness

Adversarial Training (AT) has been demonstrated as one of the most effective methods against adversarial examples. While most existing works focus on AT with a single type of perturbation e.g., the $\ell_\infty$ attacks), DNNs are facing threats from different types of adversarial examples. Therefore, adversarial training for multiple perturbations (ATMP) is proposed to generalize the adversarial robustness over different perturbation types (in $\ell_1$, $\ell_2$, and $\ell_\infty$ norm-bounded perturbations). However, the resulting model exhibits trade-off between different attacks. Meanwhile, there is no theoretical analysis of ATMP, limiting its further development. In this paper, we first provide the smoothness analysis of ATMP and show that $\ell_1$, $\ell_2$, and $\ell_\infty$ adversaries give different contributions to the smoothness of the loss function of ATMP. Based on this, we develop the stability-based excess risk bounds and propose adaptive smoothness-weighted adversarial training for multiple perturbations. Theoretically, our algorithm yields better bounds. Empirically, our experiments on CIFAR10 and CIFAR100 achieve the state-of-the-art performance against the mixture of multiple perturbations attacks.
Occlusion-Aware Crowd Navigation Using People as Sensors
Authors: Ye-Ji Mun, Masha Itkina, Shuijing Liu, Katherine Driggs-Campbell
Date: 2022-10-02 00:00:00
Tasks: Autonomous Navigation, Collision Avoidance, Deep Reinforcement Learning

Autonomous navigation in crowded spaces poses a challenge for mobile robots due to the highly dynamic, partially observable environment. Occlusions are highly prevalent in such settings due to a limited sensor field of view and obstructing human agents. Previous work has shown that observed interactive behaviors of human agents can be used to estimate potential obstacles despite occlusions. We propose integrating such social inference techniques into the planning pipeline. We use a variational autoencoder with a specially designed loss function to learn representations that are meaningful for occlusion inference. This work adopts a deep reinforcement learning approach to incorporate the learned representation for occlusion-aware planning. In simulation, our occlusion-aware policy achieves comparable collision avoidance performance to fully observable navigation by estimating agents in occluded spaces. We demonstrate successful policy transfer from simulation to the real-world Turtlebot 2i. To the best of our knowledge, this work is the first to use social occlusion inference for crowd navigation.
Heterogeneous Graph Neural Network for Privacy-Preserving Recommendation
Authors: Yuecen Wei, Xingcheng Fu, Qingyun Sun, Hao Peng, Jia Wu, Jinyan Wang, Xianxian Li
Date: 2022-10-02 00:00:00
Tasks: Graph Neural Network, Privacy Preserving

Social networks are considered to be heterogeneous graph neural networks (HGNNs) with deep learning technological advances. HGNNs, compared to homogeneous data, absorb various aspects of information about individuals in the training stage. That means more information has been covered in the learning result, especially sensitive information. However, the privacy-preserving methods on homogeneous graphs only preserve the same type of node attributes or relationships, which cannot effectively work on heterogeneous graphs due to the complexity. To address this issue, we propose a novel heterogeneous graph neural network privacy-preserving method based on a differential privacy mechanism named HeteDP, which provides a double guarantee on graph features and topology. In particular, we first define a new attack scheme to reveal privacy leakage in the heterogeneous graphs. Specifically, we design a two-stage pipeline framework, which includes the privacy-preserving feature encoder and the heterogeneous link reconstructor with gradients perturbation based on differential privacy to tolerate data diversity and against the attack. To better control the noise and promote model performance, we utilize a bi-level optimization pattern to allocate a suitable privacy budget for the above two modules. Our experiments on four public benchmarks show that the HeteDP method is equipped to resist heterogeneous graph privacy leakage with admirable model generalization.
Comparison of Data Representations and Machine Learning Architectures for User Identification on Arbitrary Motion Sequences
Authors: Christian Schell, Andreas Hotho, Marc Erich Latoschik
Date: 2022-10-02 00:00:00
Tasks: Hyperparameter Optimization, User Identification

Reliable and robust user identification and authentication are important and often necessary requirements for many digital services. It becomes paramount in social virtual reality (VR) to ensure trust, specifically in digital encounters with lifelike realistic-looking avatars as faithful replications of real persons. Recent research has shown that the movements of users in extended reality (XR) systems carry user-specific information and can thus be used to verify their identities. This article compares three different potential encodings of the motion data from head and hands (scene-relative, body-relative, and body-relative velocities), and the performances of five different machine learning architectures (random forest, multi-layer perceptron, fully recurrent neural network, long-short term memory, gated recurrent unit). We use the publicly available dataset "Talking with Hands" and publish all code to allow reproducibility and to provide baselines for future work. After hyperparameter optimization, the combination of a long-short term memory architecture and body-relative data outperformed competing combinations: the model correctly identifies any of the 34 subjects with an accuracy of 100% within 150 seconds. Altogether, our approach provides an effective foundation for behaviometric-based identification and authentication to guide researchers and practitioners. Data and code are published under https://go.uniwue.de/58w1r.
Leveraging unsupervised data and domain adaptation for deep regression in low-cost sensor calibration
Authors: Swapnil Dey, Vipul Arora, Sachchida Nand Tripathi
Date: 2022-10-02 00:00:00
Tasks: Domain Adaptation, regression, Semi-supervised Domain Adaptation

Air quality monitoring is becoming an essential task with rising awareness about air quality. Low cost air quality sensors are easy to deploy but are not as reliable as the costly and bulky reference monitors. The low quality sensors can be calibrated against the reference monitors with the help of deep learning. In this paper, we translate the task of sensor calibration into a semi-supervised domain adaptation problem and propose a novel solution for the same. The problem is challenging because it is a regression problem with covariate shift and label gap. We use histogram loss instead of mean squared or mean absolute error, which is commonly used for regression, and find it useful against covariate shift. To handle the label gap, we propose weighting of samples for adversarial entropy optimization. In experimental evaluations, the proposed scheme outperforms many competitive baselines, which are based on semi-supervised and supervised domain adaptation, in terms of R2 score and mean absolute error. Ablation studies show the relevance of each proposed component in the entire scheme.
High Precision Differentiation Techniques for Data-Driven Solution of Nonlinear PDEs by Physics-Informed Neural Networks
Authors: Marat S. Mukhametzhanov
Date: 2022-10-02 00:00:00

Time-dependent Partial Differential Equations with given initial conditions are considered in this paper. New differentiation techniques of the unknown solution with respect to time variable are proposed. It is shown that the proposed techniques allow to generate accurate higher order derivatives simultaneously for a set of spatial points. The calculated derivatives can then be used for data-driven solution in different ways. An application for Physics Informed Neural Networks by the well-known DeepXDE software solution in Python under Tensorflow background framework has been presented for three real-life PDEs: Burgers', Allen-Cahn and Schrodinger equations.
Gradient Gating for Deep Multi-Rate Learning on Graphs
Authors: T. Konstantin Rusch, Benjamin P. Chamberlain, Michael W. Mahoney, Michael M. Bronstein, Siddhartha Mishra
Date: 2022-10-02 00:00:00
Tasks: Graph Learning, Node Classification

We present Gradient Gating (G$^2$), a novel framework for improving the performance of Graph Neural Networks (GNNs). Our framework is based on gating the output of GNN layers with a mechanism for multi-rate flow of message passing information across nodes of the underlying graph. Local gradients are harnessed to further modulate message passing updates. Our framework flexibly allows one to use any basic GNN layer as a wrapper around which the multi-rate gradient gating mechanism is built. We rigorously prove that G$^2$ alleviates the oversmoothing problem and allows the design of deep GNNs. Empirical results are presented to demonstrate that the proposed framework achieves state-of-the-art performance on a variety of graph learning tasks, including on large-scale heterophilic graphs.
Approximate Computing and the Efficient Machine Learning Expedition
Authors: Jörg Henkel, Hai Li, Anand Raghunathan, Mehdi B. Tahoori, Swagath Venkataramani, Xiaoxuan Yang, Georgios Zervakis
Date: 2022-10-02 00:00:00
Tasks: Descriptive

Approximate computing (AxC) has been long accepted as a design alternative for efficient system implementation at the cost of relaxed accuracy requirements. Despite the AxC research activities in various application domains, AxC thrived the past decade when it was applied in Machine Learning (ML). The by definition approximate notion of ML models but also the increased computational overheads associated with ML applications-that were effectively mitigated by corresponding approximations-led to a perfect matching and a fruitful synergy. AxC for AI/ML has transcended beyond academic prototypes. In this work, we enlighten the synergistic nature of AxC and ML and elucidate the impact of AxC in designing efficient ML systems. To that end, we present an overview and taxonomy of AxC for ML and use two descriptive application scenarios to demonstrate how AxC boosts the efficiency of ML systems.
Learning Algorithm Generalization Error Bounds via Auxiliary Distributions
Authors: Gholamali Aminian, Saeed Masiha, Laura Toni, Miguel R. D. Rodrigues
Date: 2022-10-02 00:00:00

Generalization error bounds are essential for comprehending how well machine learning models work. In this work, we suggest a novel method, i.e., the Auxiliary Distribution Method, that leads to new upper bounds on expected generalization errors that are appropriate for supervised learning scenarios. We show that our general upper bounds can be specialized under some conditions to new bounds involving the $\alpha$-Jensen-Shannon, $\alpha$-R\'enyi ($0< \alpha < 1$) information between a random variable modeling the set of training samples and another random variable modeling the set of hypotheses. Our upper bounds based on $\alpha$-Jensen-Shannon information are also finite. Additionally, we demonstrate how our auxiliary distribution method can be used to derive the upper bounds on excess risk of some learning algorithms in the supervised learning context {\blue and the generalization error under the distribution mismatch scenario in supervised learning algorithms, where the distribution mismatch is modeled as $\alpha$-Jensen-Shannon or $\alpha$-R\'enyi divergence between the distribution of test and training data samples distributions.} We also outline the conditions for which our proposed upper bounds might be tighter than other earlier upper bounds.
OCD: Learning to Overfit with Conditional Diffusion Models
Authors: Shahar Lutati, Lior Wolf
Date: 2022-10-02 00:00:00
Tasks: 3D Reconstruction, Denoising, Few-Shot Text Classification, image-classification, Image Classification, Speech Separation

We present a dynamic model in which the weights are conditioned on an input sample x and are learned to match those that would be obtained by finetuning a base model on x and its label y. This mapping between an input sample and network weights is approximated by a denoising diffusion model. The diffusion model we employ focuses on modifying a single layer of the base model and is conditioned on the input, activations, and output of this layer. Since the diffusion model is stochastic in nature, multiple initializations generate different networks, forming an ensemble, which leads to further improvements. Our experiments demonstrate the wide applicability of the method for image classification, 3D reconstruction, tabular data, speech separation, and natural language processing. Our code is available at https://github.com/ShaharLutatiPersonal/OCD
Improved Stein Variational Gradient Descent with Importance Weights
Authors: Lukang Sun, Peter Richtárik
Date: 2022-10-02 00:00:00
Tasks: LEMMA

Stein Variational Gradient Descent (SVGD) is a popular sampling algorithm used in various machine learning tasks. It is well known that SVGD arises from a discretization of the kernelized gradient flow of the Kullback-Leibler divergence $D_{KL}\left(\cdot\mid\pi\right)$, where $\pi$ is the target distribution. In this work, we propose to enhance SVGD via the introduction of importance weights, which leads to a new method for which we coin the name $\beta$-SVGD. In the continuous time and infinite particles regime, the time for this flow to converge to the equilibrium distribution $\pi$, quantified by the Stein Fisher information, depends on $\rho_0$ and $\pi$ very weakly. This is very different from the kernelized gradient flow of Kullback-Leibler divergence, whose time complexity depends on $D_{KL}\left(\rho_0\mid\pi\right)$. Under certain assumptions, we provide a descent lemma for the population limit $\beta$-SVGD, which covers the descent lemma for the population limit SVGD when $\beta\to 0$. We also illustrate the advantages of $\beta$-SVGD over SVGD by experiments.