pwc-archive/papers-with-abstracts huggingface dataset:
Implicit Geometry and Interaction Embeddings Improve Few-Shot Molecular Property Prediction
Authors: Christopher Fifty, Joseph M. Paggi, Ehsan Amid, Jure Leskovec, Ron Dror
Date: 2023-02-04 00:00:00
Tasks: Few-Shot Learning, Molecular Docking, Molecular Property Prediction, Multi-Task Learning, Prediction, Property Prediction, Self-Supervised Learning

Few-shot learning is a promising approach to molecular property prediction as supervised data is often very limited. However, many important molecular properties depend on complex molecular characteristics -- such as the various 3D geometries a molecule may adopt or the types of chemical interactions it can form -- that are not explicitly encoded in the feature space and must be approximated from low amounts of data. Learning these characteristics can be difficult, especially for few-shot learning algorithms that are designed for fast adaptation to new tasks. In this work, we develop molecular embeddings that encode complex molecular characteristics to improve the performance of few-shot molecular property prediction. Our approach leverages large amounts of synthetic data, namely the results of molecular docking calculations, and a multi-task learning paradigm to structure the embedding space. On multiple molecular property prediction benchmarks, training from the embedding space substantially improves Multi-Task, MAML, and Prototypical Network few-shot learning performance. Our code is available at https://github.com/cfifty/IGNITE.
REaLTabFormer: Generating Realistic Relational and Tabular Data using Transformers
Authors: Aivin V. Solatorio, Olivier Dupriez
Date: 2023-02-04 00:00:00
Tasks: Synthetic Data Generation

Tabular data is a common form of organizing data. Multiple models are available to generate synthetic tabular datasets where observations are independent, but few have the ability to produce relational datasets. Modeling relational data is challenging as it requires modeling both a "parent" table and its relationships across tables. We introduce REaLTabFormer (Realistic Relational and Tabular Transformer), a tabular and relational synthetic data generation model. It first creates a parent table using an autoregressive GPT-2 model, then generates the relational dataset conditioned on the parent table using a sequence-to-sequence (Seq2Seq) model. We implement target masking to prevent data copying and propose the $Q_{\delta}$ statistic and statistical bootstrapping to detect overfitting. Experiments using real-world datasets show that REaLTabFormer captures the relational structure better than a baseline model. REaLTabFormer also achieves state-of-the-art results on prediction tasks, "out-of-the-box", for large non-relational datasets without needing fine-tuning.
An Asymptotically Optimal Algorithm for the Convex Hull Membership Problem
Authors: Gang Qiao, Ambuj Tewari
Date: 2023-02-03 00:00:00

We study the convex hull membership (CHM) problem in the pure exploration setting where one aims to efficiently and accurately determine if a given point lies in the convex hull of means of a finite set of distributions. We give a complete characterization of the sample complexity of the CHM problem in the one-dimensional case. We present the first asymptotically optimal algorithm called Thompson-CHM, whose modular design consists of a stopping rule and a sampling rule. In addition, we extend the algorithm to settings that generalize several important problems in the multi-armed bandit literature. Furthermore, we discuss the extension of Thompson-CHM to higher dimensions. Finally, we provide numerical experiments to demonstrate the empirical behavior of the algorithm matches our theoretical results for realistic time horizons.
Self-Supervised Transformer Architecture for Change Detection in Radio Access Networks
Authors: Igor Kozlov, Dmitriy Rivkin, Wei-Di Chang, Di wu, Xue Liu, Gregory Dudek
Date: 2023-02-03 00:00:00
Tasks: Change Detection, Self-Supervised Learning

Radio Access Networks (RANs) for telecommunications represent large agglomerations of interconnected hardware consisting of hundreds of thousands of transmitting devices (cells). Such networks undergo frequent and often heterogeneous changes caused by network operators, who are seeking to tune their system parameters for optimal performance. The effects of such changes are challenging to predict and will become even more so with the adoption of 5G/6G networks. Therefore, RAN monitoring is vital for network operators. We propose a self-supervised learning framework that leverages self-attention and self-distillation for this task. It works by detecting changes in Performance Measurement data, a collection of time-varying metrics which reflect a set of diverse measurements of the network performance at the cell level. Experimental results show that our approach outperforms the state of the art by 4% on a real-world based dataset consisting of about hundred thousands timeseries. It also has the merits of being scalable and generalizable. This allows it to provide deep insight into the specifics of mode of operation changes while relying minimally on expert knowledge.
IoT Botnet Detection Using an Economic Deep Learning Model
Authors: Nelly Elsayed, Zag ElSayed, Magdy Bayoumi
Date: 2023-02-03 00:00:00
Tasks: Deep Learning, Intrusion Detection

The rapid progress in technology innovation usage and distribution has increased in the last decade. The rapid growth of the Internet of Things (IoT) systems worldwide has increased network security challenges created by malicious third parties. Thus, reliable intrusion detection and network forensics systems that consider security concerns and IoT systems limitations are essential to protect such systems. IoT botnet attacks are one of the significant threats to enterprises and individuals. Thus, this paper proposed an economic deep learning-based model for detecting IoT botnet attacks along with different types of attacks. The proposed model achieved higher accuracy than the state-of-the-art detection models using a smaller implementation budget and accelerating the training and detecting processes.
Zero-Shot Robot Manipulation from Passive Human Videos
Authors: Homanga Bharadhwaj, Abhinav Gupta, Shubham Tulsiani, Vikash Kumar
Date: 2023-02-03 00:00:00
Tasks: Robot Manipulation

Can we learn robot manipulation for everyday tasks, only by watching videos of humans doing arbitrary tasks in different unstructured settings? Unlike widely adopted strategies of learning task-specific behaviors or direct imitation of a human video, we develop a a framework for extracting agent-agnostic action representations from human videos, and then map it to the agent's embodiment during deployment. Our framework is based on predicting plausible human hand trajectories given an initial image of a scene. After training this prediction model on a diverse set of human videos from the internet, we deploy the trained model zero-shot for physical robot manipulation tasks, after appropriate transformations to the robot's embodiment. This simple strategy lets us solve coarse manipulation tasks like opening and closing drawers, pushing, and tool use, without access to any in-domain robot manipulation trajectories. Our real-world deployment results establish a strong baseline for action prediction information that can be acquired from diverse arbitrary videos of human activities, and be useful for zero-shot robotic manipulation in unseen scenes.
Domain Adaptation via Rebalanced Sub-domain Alignment
Authors: Yiling Liu, Juncheng Dong, Ziyang Jiang, Ahmed Aloui, Keyu Li, Hunter Klein, Vahid Tarokh, David Carlson
Date: 2023-02-03 00:00:00
Tasks: Domain Adaptation, Unsupervised Domain Adaptation

Unsupervised domain adaptation (UDA) is a technique used to transfer knowledge from a labeled source domain to a different but related unlabeled target domain. While many UDA methods have shown success in the past, they often assume that the source and target domains must have identical class label distributions, which can limit their effectiveness in real-world scenarios. To address this limitation, we propose a novel generalization bound that reweights source classification error by aligning source and target sub-domains. We prove that our proposed generalization bound is at least as strong as existing bounds under realistic assumptions, and we empirically show that it is much stronger on real-world data. We then propose an algorithm to minimize this novel generalization bound. We demonstrate by numerical experiments that this approach improves performance in shifted class distribution scenarios compared to state-of-the-art methods.
On the Analysis of Correlation Between Nominal Data and Numerical Data
Authors: Zenon Gniazdowski
Date: 2023-02-03 00:00:00

The article investigates the possibility of measuring the strength of a linear correlation relationship between nominal data and numerical data. Correlation coefficients for variables coded with real numbers as well as for variables coded with complex numbers were studied. For variables coded with real numbers, unambiguous measures of real linear correlation were obtained. In the case of complex coding, it has been observed that the obtained complex correlation coefficients change with the permutation of the phases in the complex numbers used to code classes of elements with equal cardinalities. It was found that a necessary condition for linear correlation is the possibility of linear ordering of a set with data. Since linear order is not possible in the set of complex numbers, complex correlation coefficients cannot be used as a measure of linear correlation. In the event of such a situation, a substitute action was suggested that would prevent equal cardinality of classes of identical elements contained in the set with nominal data. This action would consist in the correction of data, analogous to the correction during preprocessing or cleaning of data containing missing or outlier values.
Robust Budget Pacing with a Single Sample
Authors: Santiago Balseiro, Rachitesh Kumar, Vahab Mirrokni, Balasubramanian Sivan, Di Wang
Date: 2023-02-03 00:00:00

Major Internet advertising platforms offer budget pacing tools as a standard service for advertisers to manage their ad campaigns. Given the inherent non-stationarity in an advertiser's value and also competing advertisers' values over time, a commonly used approach is to learn a target expenditure plan that specifies a target spend as a function of time, and then run a controller that tracks this plan. This raises the question: how many historical samples are required to learn a good expenditure plan? We study this question by considering an advertiser repeatedly participating in $T$ second-price auctions, where the tuple of her value and the highest competing bid is drawn from an unknown time-varying distribution. The advertiser seeks to maximize her total utility subject to her budget constraint. Prior work has shown the sufficiency of $T\log T$ samples per distribution to achieve the optimal $O(\sqrt{T})$-regret. We dramatically improve this state-of-the-art and show that just one sample per distribution is enough to achieve the near-optimal $\tilde O(\sqrt{T})$-regret, while still being robust to noise in the sampling distributions.
Sharp Spectral Rates for Koopman Operator Learning
Date: 2023-02-03 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Operator learning

Nonlinear dynamical systems can be handily described by the associated Koopman operator, whose action evolves every observable of the system forward in time. Learning the Koopman operator and its spectral decomposition from data is enabled by a number of algorithms. In this work we present for the first time non-asymptotic learning bounds for the Koopman eigenvalues and eigenfunctions. We focus on time-reversal-invariant stochastic dynamical systems, including the important example of Langevin dynamics. We analyze two popular estimators: Extended Dynamic Mode Decomposition (EDMD) and Reduced Rank Regression (RRR). Our results critically hinge on novel {minimax} estimation bounds for the operator norm error, that may be of independent interest. Our spectral learning bounds are driven by the simultaneous control of the operator norm error and a novel metric distortion functional of the estimated eigenfunctions. The bounds indicates that both EDMD and RRR have similar variance, but EDMD suffers from a larger bias which might be detrimental to its learning rate. Our results shed new light on the emergence of spurious eigenvalues, an issue which is well known empirically. Numerical experiments illustrate the implications of the bounds in practice.
SPARLING: Learning Latent Representations with Extremely Sparse Activations
Authors: Kavi Gupta, Osbert Bastani, Armando Solar-Lezama
Date: 2023-02-03 00:00:00
Tasks: Optical Character Recognition (OCR)

Real-world processes often contain intermediate state that can be modeled as an extremely sparse tensor. We introduce Sparling, a technique that allows you to learn models with intermediate layers that match this state from only end-to-end labeled examples (i.e., no supervision on the intermediate state). Sparling uses a new kind of informational bottleneck that enforces levels of activation sparsity unachievable using other techniques. We find that extreme sparsity is necessary to achieve good intermediate state modeling. On our synthetic DigitCircle domain as well as the LaTeX-OCR and Audio-MNIST-Sequence domains, we are able to precisely localize the intermediate states up to feature permutation with > 90% accuracy, even though we only train end-to-end.
Measuring The Impact Of Programming Language Distribution
Authors: Gabriel Orlanski, Kefan Xiao, Xavier Garcia, Jeffrey Hui, Joshua Howland, Jonathan Malmaud, Jacob Austin, Rishabh Singh, Michele Catasta
Date: 2023-02-03 00:00:00
Tasks: Code Translation, Translation

Current benchmarks for evaluating neural code models focus on only a small subset of programming languages, excluding many popular languages such as Go or Rust. To ameliorate this issue, we present the BabelCode framework for execution-based evaluation of any benchmark in any language. BabelCode enables new investigations into the qualitative performance of models' memory, runtime, and individual test case results. Additionally, we present a new code translation dataset called Translating Python Programming Puzzles (TP3) from the Python Programming Puzzles (Schuster et al. 2021) benchmark that involves translating expert-level python functions to any language. With both BabelCode and the TP3 benchmark, we investigate if balancing the distributions of 14 languages in a training dataset improves a large language model's performance on low-resource languages. Training a model on a balanced corpus results in, on average, 12.34% higher $pass@k$ across all tasks and languages compared to the baseline. We find that this strategy achieves 66.48% better $pass@k$ on low-resource languages at the cost of only a 12.94% decrease to high-resource languages. In our three translation tasks, this strategy yields, on average, 30.77% better low-resource $pass@k$ while having 19.58% worse high-resource $pass@k$.
How Bad is Top-$K$ Recommendation under Competing Content Creators?
Authors: Fan Yao, Chuanhao Li, Denis Nekipelov, Hongning Wang, Haifeng Xu
Date: 2023-02-03 00:00:00

Content creators compete for exposure on recommendation platforms, and such strategic behavior leads to a dynamic shift over the content distribution. However, how the creators' competition impacts user welfare and how the relevance-driven recommendation influences the dynamics in the long run are still largely unknown. This work provides theoretical insights into these research questions. We model the creators' competition under the assumptions that: 1) the platform employs an innocuous top-$K$ recommendation policy; 2) user decisions follow the Random Utility model; 3) content creators compete for user engagement and, without knowing their utility function in hindsight, apply arbitrary no-regret learning algorithms to update their strategies. We study the user welfare guarantee through the lens of Price of Anarchy and show that the fraction of user welfare loss due to creator competition is always upper bounded by a small constant depending on $K$ and randomness in user decisions; we also prove the tightness of this bound. Our result discloses an intrinsic merit of the myopic approach to the recommendation, i.e., relevance-driven matching performs reasonably well in the long run, as long as users' decisions involve randomness and the platform provides reasonably many alternatives to its users.
Efficient Gradient Approximation Method for Constrained Bilevel Optimization
Authors: Siyuan Xu, Minghui Zhu
Date: 2023-02-03 00:00:00
Tasks: Bilevel Optimization, Hyperparameter Optimization, Meta-Learning

Bilevel optimization has been developed for many machine learning tasks with large-scale and high-dimensional data. This paper considers a constrained bilevel optimization problem, where the lower-level optimization problem is convex with equality and inequality constraints and the upper-level optimization problem is non-convex. The overall objective function is non-convex and non-differentiable. To solve the problem, we develop a gradient-based approach, called gradient approximation method, which determines the descent direction by computing several representative gradients of the objective function inside a neighborhood of the current estimate. We show that the algorithm asymptotically converges to the set of Clarke stationary points, and demonstrate the efficacy of the algorithm by the experiments on hyperparameter optimization and meta-learning.
Fixed-kinetic Neural Hamiltonian Flows for enhanced interpretability and reduced complexity
Authors: Vincent Souveton, Arnaud Guillin, Jens Jasche, Guilhem Lavaux, Manon Michel
Date: 2023-02-03 00:00:00
Tasks: Bayesian Inference

Normalizing Flows (NF) are Generative models which are particularly robust and allow for exact sampling of the learned distribution. They however require the design of an invertible mapping, whose Jacobian determinant has to be computable. Recently introduced, Neural Hamiltonian Flows (NHF) are based on Hamiltonian dynamics-based Flows, which are continuous, volume-preserving and invertible and thus make for natural candidates for robust NF architectures. In particular, their similarity to classical Mechanics could lead to easier interpretability of the learned mapping. However, despite being Physics-inspired architectures, the originally introduced NHF architecture still poses a challenge to interpretability. For this reason, in this work, we introduce a fixed kinetic energy version of the NHF model. Inspired by physics, our approach improves interpretability and requires less parameters than previously proposed architectures. We then study the robustness of the NHF architectures to the choice of hyperparameters. We analyze the impact of the number of leapfrog steps, the integration time and the number of neurons per hidden layer, as well as the choice of prior distribution, on sampling a multimodal 2D mixture. The NHF architecture is robust to these choices, especially the fixed-kinetic energy model. Finally, we adapt NHF to the context of Bayesian inference and illustrate our method on sampling the posterior distribution of two cosmological parameters knowing type Ia supernovae observations.
On a continuous time model of gradient descent dynamics and instability in deep learning
Authors: Mihaela Rosca, Yan Wu, Chongli Qin, Benoit Dherin
Date: 2023-02-03 00:00:00
Tasks: Deep Learning

The recipe behind the success of deep learning has been the combination of neural networks and gradient-based optimization. Understanding the behavior of gradient descent however, and particularly its instability, has lagged behind its empirical success. To add to the theoretical tools available to study gradient descent we propose the principal flow (PF), a continuous time flow that approximates gradient descent dynamics. To our knowledge, the PF is the only continuous flow that captures the divergent and oscillatory behaviors of gradient descent, including escaping local minima and saddle points. Through its dependence on the eigendecomposition of the Hessian the PF sheds light on the recently observed edge of stability phenomena in deep learning. Using our new understanding of instability we propose a learning rate adaptation method which enables us to control the trade-off between training stability and test set evaluation performance.
Extracting the gamma-ray source-count distribution below the Fermi-LAT detection limit with deep learning
Authors: Aurelio Amerio, Alessandro Cuoco, Nicolao Fornengo
Date: 2023-02-03 00:00:00

We reconstruct the extra-galactic gamma-ray source-count distribution, or $dN/dS$, of resolved and unresolved sources by adopting machine learning techniques. Specifically, we train a convolutional neural network on synthetic 2-dimensional sky-maps, which are built by varying parameters of underlying source-counts models and incorporate the Fermi-LAT instrumental response functions. The trained neural network is then applied to the Fermi-LAT data, from which we estimate the source count distribution down to flux levels a factor of 50 below the Fermi-LAT threshold. We perform our analysis using 14 years of data collected in the $(1,10)$ GeV energy range. The results we obtain show a source count distribution which, in the resolved regime, is in excellent agreement with the one derived from catalogued sources, and then extends as $dN/dS \sim S^{-2}$ in the unresolved regime, down to fluxes of $5 \cdot 10^{-12}$ cm$^{-2}$ s$^{-1}$. The neural network architecture and the devised methodology have the flexibility to enable future analyses to study the energy dependence of the source-count distribution.
LaMPP: Language Models as Probabilistic Priors for Perception and Action
Authors: Belinda Z. Li, William Chen, Pratyusha Sharma, Jacob Andreas
Date: 2023-02-03 00:00:00
Tasks: Activity Recognition, Decision Making, Question Answering, Semantic Segmentation

Language models trained on large text corpora encode rich distributional information about real-world environments and action sequences. This information plays a crucial role in current approaches to language processing tasks like question answering and instruction generation. We describe how to leverage language models for *non-linguistic* perception and control tasks. Our approach casts labeling and decision-making as inference in probabilistic graphical models in which language models parameterize prior distributions over labels, decisions and parameters, making it possible to integrate uncertain observations and incomplete background knowledge in a principled way. Applied to semantic segmentation, household navigation, and activity recognition tasks, this approach improves predictions on rare, out-of-distribution, and structurally novel inputs.