pwc-archive/papers-with-abstracts huggingface dataset:
On the existence of optimal shallow feedforward networks with ReLU activation
Authors: Steffen Dereich, Sebastian Kassing
Date: 2023-03-06 00:00:00

We prove existence of global minima in the loss landscape for the approximation of continuous target functions using shallow feedforward artificial neural networks with ReLU activation. This property is one of the fundamental artifacts separating ReLU from other commonly used activation functions. We propose a kind of closure of the search space so that in the extended space minimizers exist. In a second step, we show under mild assumptions that the newly added functions in the extension perform worse than appropriate representable ReLU networks. This then implies that the optimal response in the extended target space is indeed the response of a ReLU network.
Probing Graph Representations
Authors: Mohammad Sadegh Akhondzadeh, Vijay Lingam, Aleksandar Bojchevski
Date: 2023-03-07 00:00:00
Tasks: Diagnostic

Today we have a good theoretical understanding of the representational power of Graph Neural Networks (GNNs). For example, their limitations have been characterized in relation to a hierarchy of Weisfeiler-Lehman (WL) isomorphism tests. However, we do not know what is encoded in the learned representations. This is our main question. We answer it using a probing framework to quantify the amount of meaningful information captured in graph representations. Our findings on molecular datasets show the potential of probing for understanding the inductive biases of graph-based models. We compare different families of models and show that transformer-based models capture more chemically relevant information compared to models based on message passing. We also study the effect of different design choices such as skip connections and virtual nodes. We advocate for probing as a useful diagnostic tool for evaluating graph-based models.
Diminishing Return of Value Expansion Methods in Model-Based Reinforcement Learning
Authors: Daniel Palenicek, Michael Lutter, Joao Carvalho, Jan Peters
Date: 2023-03-07 00:00:00
Tasks: continuous-control, Continuous Control, Model-based Reinforcement Learning, reinforcement-learning, Reinforcement Learning (RL)

Model-based reinforcement learning is one approach to increase sample efficiency. However, the accuracy of the dynamics model and the resulting compounding error over modelled trajectories are commonly regarded as key limitations. A natural question to ask is: How much more sample efficiency can be gained by improving the learned dynamics models? Our paper empirically answers this question for the class of model-based value expansion methods in continuous control problems. Value expansion methods should benefit from increased model accuracy by enabling longer rollout horizons and better value function approximations. Our empirical study, which leverages oracle dynamics models to avoid compounding model errors, shows that (1) longer horizons increase sample efficiency, but the gain in improvement decreases with each additional expansion step, and (2) the increased model accuracy only marginally increases the sample efficiency compared to learned models with identical horizons. Therefore, longer horizons and increased model accuracy yield diminishing returns in terms of sample efficiency. These improvements in sample efficiency are particularly disappointing when compared to model-free value expansion methods. Even though they introduce no computational overhead, we find their performance to be on-par with model-based value expansion methods. Therefore, we conclude that the limitation of model-based value expansion methods is not the model accuracy of the learned models. While higher model accuracy is beneficial, our experiments show that even a perfect model will not provide an un-rivalled sample efficiency but that the bottleneck lies elsewhere.
Group conditional validity via multi-group learning
Authors: Samuel Deng, Navid Ardeshir, Daniel Hsu
Date: 2023-03-07 00:00:00
Tasks: Conformal Prediction, Fairness

We consider the problem of distribution-free conformal prediction and the criterion of group conditional validity. This criterion is motivated by many practical scenarios including hidden stratification and group fairness. Existing methods achieve such guarantees under either restrictive grouping structure or distributional assumptions, or they are overly-conservative under heteroskedastic noise. We propose a simple reduction to the problem of achieving validity guarantees for individual populations by leveraging algorithms for a problem called multi-group learning. This allows us to port theoretical guarantees from multi-group learning to obtain obtain sample complexity guarantees for conformal prediction. We also provide a new algorithm for multi-group learning for groups with hierarchical structure. Using this algorithm in our reduction leads to improved sample complexity guarantees with a simpler predictor structure.
Exploration via Epistemic Value Estimation
Authors: Simon Schmitt, John Shawe-Taylor, Hado van Hasselt
Date: 2023-03-07 00:00:00
Tasks: Decision Making, Efficient Exploration, Q-Learning, Sequential Decision Making

How to efficiently explore in reinforcement learning is an open problem. Many exploration algorithms employ the epistemic uncertainty of their own value predictions -- for instance to compute an exploration bonus or upper confidence bound. Unfortunately the required uncertainty is difficult to estimate in general with function approximation. We propose epistemic value estimation (EVE): a recipe that is compatible with sequential decision making and with neural network function approximators. It equips agents with a tractable posterior over all their parameters from which epistemic value uncertainty can be computed efficiently. We use the recipe to derive an epistemic Q-Learning agent and observe competitive performance on a series of benchmarks. Experiments confirm that the EVE recipe facilitates efficient exploration in hard exploration tasks.
Uncertainty Quantification of Spatiotemporal Travel Demand with Probabilistic Graph Neural Networks
Authors: Qingyi Wang, Shenhao Wang, Dingyi Zhuang, Haris Koutsopoulos, Jinhua Zhao
Date: 2023-03-07 00:00:00
Tasks: Prediction, Uncertainty Quantification

Recent studies have significantly improved the prediction accuracy of travel demand using graph neural networks. However, these studies largely ignored uncertainty that inevitably exists in travel demand prediction. To fill this gap, this study proposes a framework of probabilistic graph neural networks (Prob-GNN) to quantify the spatiotemporal uncertainty of travel demand. This Prob-GNN framework is substantiated by deterministic and probabilistic assumptions, and empirically applied to the task of predicting the transit and ridesharing demand in Chicago. We found that the probabilistic assumptions (e.g. distribution tail, support) have a greater impact on uncertainty prediction than the deterministic ones (e.g. deep modules, depth). Among the family of Prob-GNNs, the GNNs with truncated Gaussian and Laplace distributions achieve the highest performance in transit and ridesharing data. Even under significant domain shifts, Prob-GNNs can predict the ridership uncertainty in a stable manner, when the models are trained on pre-COVID data and tested across multiple periods during and after the COVID-19 pandemic. Prob-GNNs also reveal the spatiotemporal pattern of uncertainty, which is concentrated on the afternoon peak hours and the areas with large travel volumes. Overall, our findings highlight the importance of incorporating randomness into deep learning for spatiotemporal ridership prediction. Future research should continue to investigate versatile probabilistic assumptions to capture behavioral randomness, and further develop methods to quantify uncertainty to build resilient cities.
Mastering Strategy Card Game (Legends of Code and Magic) via End-to-End Policy and Optimistic Smooth Fictitious Play
Authors: Wei Xi, Yongxin Zhang, Changnan Xiao, Xuefeng Huang, Shihong Deng, Haowei Liang, Jie Chen, Peng Sun
Date: 2023-03-07 00:00:00
Tasks: Decision Making, Deep Reinforcement Learning

Deep Reinforcement Learning combined with Fictitious Play shows impressive results on many benchmark games, most of which are, however, single-stage. In contrast, real-world decision making problems may consist of multiple stages, where the observation spaces and the action spaces can be completely different across stages. We study a two-stage strategy card game Legends of Code and Magic and propose an end-to-end policy to address the difficulties that arise in multi-stage game. We also propose an optimistic smooth fictitious play algorithm to find the Nash Equilibrium for the two-player game. Our approach wins double championships of COG2022 competition. Extensive studies verify and show the advancement of our approach.
Your representations are in the network: composable and parallel adaptation for large scale models
Date: 2023-03-07 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Transfer Learning

We propose InCA, a lightweight method for transfer learning that cross-attends to any activation layer of a pre-trained model. During training, InCA uses a single forward pass to extract multiple activations, which are passed to external cross-attention adapters, trained anew and combined or selected for downstream tasks. We show that, even when selecting a single top-scoring adapter, InCA achieves performance comparable to full fine-tuning, at a cost comparable to fine-tuning just the last layer. For example, with a cross-attention probe 1.3% the size of a pre-trained ViT-L/16 model, we achieve performance within 0.2% of the full fine-tuning paragon at a computational training cost of 51% of the baseline, on average across 11 downstream classification. Unlike other forms of efficient adaptation, InCA does not require backpropagating through the pre-trained model, thus leaving its execution unaltered at both training and inference. The versatility of InCA is best illustrated in fine-grained tasks, which may require accessing information absent in the last layer but accessible in intermediate layer activations. Since the backbone is fixed, InCA allows parallel ensembling as well as parallel execution of multiple tasks. InCA achieves state-of-the-art performance in the ImageNet-to-Sketch multi-task benchmark.
Can We Scale Transformers to Predict Parameters of Diverse ImageNet Models?
Authors: Boris Knyazev, Doha Hwang, Simon Lacoste-Julien
Date: 2023-03-07 00:00:00

Pretraining a neural network on a large dataset is becoming a cornerstone in machine learning that is within the reach of only a few communities with large-resources. We aim at an ambitious goal of democratizing pretraining. Towards that goal, we train and release a single neural network that can predict high quality ImageNet parameters of other neural networks. By using predicted parameters for initialization we are able to boost training of diverse ImageNet models available in PyTorch. When transferred to other datasets, models initialized with predicted parameters also converge faster and reach competitive final performance.
Benign Overfitting for Two-layer ReLU Convolutional Neural Networks
Authors: Yiwen Kou, Zixiang Chen, Yuanzhou Chen, Quanquan Gu
Date: 2023-03-07 00:00:00
Tasks: Vocal Bursts Valence Prediction

Modern deep learning models with great expressive power can be trained to overfit the training data but still generalize well. This phenomenon is referred to as \textit{benign overfitting}. Recently, a few studies have attempted to theoretically understand benign overfitting in neural networks. However, these works are either limited to neural networks with smooth activation functions or to the neural tangent kernel regime. How and when benign overfitting can occur in ReLU neural networks remains an open problem. In this work, we seek to answer this question by establishing algorithm-dependent risk bounds for learning two-layer ReLU convolutional neural networks with label-flipping noise. We show that, under mild conditions, the neural network trained by gradient descent can achieve near-zero training loss and Bayes optimal test risk. Our result also reveals a sharp transition between benign and harmful overfitting under different conditions on data distribution in terms of test risk. Experiments on synthetic data back up our theory.
Online Learning and Optimization for Queues with Unknown Demand Curve and Service Distribution
Authors: Xinyun Chen, Yunan Liu, Guiyu Hong
Date: 2023-03-06 00:00:00
Tasks: parameter estimation

We investigate an optimization problem in a queueing system where the service provider selects the optimal service fee p and service capacity \mu to maximize the cumulative expected profit (the service revenue minus the capacity cost and delay penalty). The conventional predict-then-optimize (PTO) approach takes two steps: first, it estimates the model parameters (e.g., arrival rate and service-time distribution) from data; second, it optimizes a model based on the estimated parameters. A major drawback of PTO is that its solution accuracy can often be highly sensitive to the parameter estimation errors because PTO is unable to properly link these errors (step 1) to the quality of the optimized solutions (step 2). To remedy this issue, we develop an online learning framework that automatically incorporates the aforementioned parameter estimation errors in the solution prescription process; it is an integrated method that can "learn" the optimal solution without needing to set up the parameter estimation as a separate step as in PTO. Effectiveness of our online learning approach is substantiated by (i) theoretical results including the algorithm convergence and analysis of the regret ("cost" to pay over time for the algorithm to learn the optimal policy), and (ii) engineering confirmation via simulation experiments of a variety of representative examples. We also provide careful comparisons for PTO and the online learning method.
Towards provably efficient quantum algorithms for large-scale machine-learning models
Authors: Junyu Liu, Minzhao Liu, Jin-Peng Liu, Ziyu Ye, Yunfei Wang, Yuri Alexeev, Jens Eisert, Liang Jiang
Date: 2023-03-06 00:00:00

Large machine learning models are revolutionary technologies of artificial intelligence whose bottlenecks include huge computational expenses, power, and time used both in the pre-training and fine-tuning process. In this work, we show that fault-tolerant quantum computing could possibly provide provably efficient resolutions for generic (stochastic) gradient descent algorithms, scaling as O(T^2 polylog(n)), where n is the size of the models and T is the number of iterations in the training, as long as the models are both sufficiently dissipative and sparse, with small learning rates. Based on earlier efficient quantum algorithms for dissipative differential equations, we find and prove that similar algorithms work for (stochastic) gradient descent, the primary algorithm for machine learning. In practice, we benchmark instances of large machine learning models from 7 million to 103 million parameters. We find that, in the context of sparse training, a quantum enhancement is possible at the early stage of learning after model pruning, motivating a sparse parameter download and re-upload scheme. Our work shows solidly that fault-tolerant quantum algorithms could potentially contribute to most state-of-the-art, large-scale machine-learning problems.
Students Parrot Their Teachers: Membership Inference on Model Distillation
Date: 2023-03-06 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Knowledge Distillation

Model distillation is frequently proposed as a technique to reduce the privacy leakage of machine learning. These empirical privacy defenses rely on the intuition that distilled ``student'' models protect the privacy of training data, as they only interact with this data indirectly through a ``teacher'' model. In this work, we design membership inference attacks to systematically study the privacy provided by knowledge distillation to both the teacher and student training sets. Our new attacks show that distillation alone provides only limited privacy across a number of domains. We explain the success of our attacks on distillation by showing that membership inference attacks on a private dataset can succeed even if the target model is *never* queried on any actual training points, but only on inputs whose predictions are highly influenced by training data. Finally, we show that our attacks are strongest when student and teacher sets are similar, or when the attacker can poison the teacher set.
Amortized Normalizing Flows for Transcranial Ultrasound with Uncertainty Quantification
Authors: Rafael Orozco, Mathias Louboutin, Ali Siahkoohi, Gabrio Rizzuti, Tristan van Leeuwen, Felix Herrmann
Date: 2023-03-06 00:00:00
Tasks: Image Reconstruction, Uncertainty Quantification

We present a novel approach to transcranial ultrasound computed tomography that utilizes normalizing flows to improve the speed of imaging and provide Bayesian uncertainty quantification. Our method combines physics-informed methods and data-driven methods to accelerate the reconstruction of the final image. We make use of a physics-informed summary statistic to incorporate the known ultrasound physics with the goal of compressing large incoming observations. This compression enables efficient training of the normalizing flow and standardizes the size of the data regardless of imaging configurations. The combinations of these methods results in fast uncertainty-aware image reconstruction that generalizes to a variety of transducer configurations. We evaluate our approach with in silico experiments and demonstrate that it can significantly improve the imaging speed while quantifying uncertainty. We validate the quality of our image reconstructions by comparing against the traditional physics-only method and also verify that our provided uncertainty is calibrated with the error.
Recent Advances in Software Effort Estimation using Machine Learning
Authors: Victor Uc-Cetina
Date: 2023-03-06 00:00:00

An increasing number of software companies have already realized the importance of storing project-related data as valuable sources of information for training prediction models. Such kind of modeling opens the door for the implementation of tailored strategies to increase the accuracy in effort estimation of whole teams of engineers. In this article we review the most recent machine learning approaches used to estimate software development efforts for both, non-agile and agile methodologies. We analyze the benefits of adopting an agile methodology in terms of effort estimation possibilities, such as the modeling of programming patterns and misestimation patterns by individual engineers. We conclude with an analysis of current and future trends, regarding software effort estimation through data-driven predictive models.
Machine learning for phase ordering dynamics of charge density waves
Authors: Chen Cheng, Sheng Zhang, Gia-Wei Chern
Date: 2023-03-06 00:00:00

We present a machine learning (ML) framework for large-scale dynamical simulations of charge density wave (CDW) states. The charge modulation in a CDW state is often accompanied by a concomitant structural distortion, and the adiabatic evolution of a CDW order is governed by the dynamics of the lattice distortion. Calculation of the electronic contribution to the driving forces, however, is computationally very expensive for large systems. Assuming the principle of locality for electron systems, a neural-network model is developed to accurately and efficiently predict local electronic forces with input from neighborhood configurations. Importantly, the ML model makes possible a linear complexity algorithm for dynamical simulations of CDWs. As a demonstration, we apply our approach to investigate the phase ordering dynamics of the Holstein model, a canonical system of CDW order. Our large-scale simulations uncover an intriguing growth of the CDW domains that deviates significantly from the expected Allen-Cahn law for phase ordering of Ising-type order parameter field. This anomalous domain-growth could be attributed to the complex structure of domain-walls in this system. Our work highlights the promising potential of ML-based force-field models for dynamical simulations of functional electronic materials.
Judging Adam: Studying the Performance of Optimization Methods on ML4SE Tasks
Authors: Dmitry Pasechnyuk, Anton Prazdnichnykh, Mikhail Evtikhiev, Timofey Bryksin
Date: 2023-03-06 00:00:00
Tasks: Deep Learning

Solving a problem with a deep learning model requires researchers to optimize the loss function with a certain optimization method. The research community has developed more than a hundred different optimizers, yet there is scarce data on optimizer performance in various tasks. In particular, none of the benchmarks test the performance of optimizers on source code-related problems. However, existing benchmark data indicates that certain optimizers may be more efficient for particular domains. In this work, we test the performance of various optimizers on deep learning models for source code and find that the choice of an optimizer can have a significant impact on the model quality, with up to two-fold score differences between some of the relatively well-performing optimizers. We also find that RAdam optimizer (and its modification with the Lookahead envelope) is the best optimizer that almost always performs well on the tasks we consider. Our findings show a need for a more extensive study of the optimizers in code-related tasks, and indicate that the ML4SE community should consider using RAdam instead of Adam as the default optimizer for code-related deep learning tasks.
3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction
Authors: Jiaqi Guan, Wesley Wei Qian, Xingang Peng, Yufeng Su, Jian Peng, Jianzhu Ma
Date: 2023-03-06 00:00:00
Tasks: Drug Design

Rich data and powerful machine learning models allow us to design drugs for a specific protein target \textit{in silico}. Recently, the inclusion of 3D structures during targeted drug design shows superior performance to other target-free models as the atomic interaction in the 3D space is explicitly modeled. However, current 3D target-aware models either rely on the voxelized atom densities or the autoregressive sampling process, which are not equivariant to rotation or easily violate geometric constraints resulting in unrealistic structures. In this work, we develop a 3D equivariant diffusion model to solve the above challenges. To achieve target-aware molecule design, our method learns a joint generative process of both continuous atom coordinates and categorical atom types with a SE(3)-equivariant network. Moreover, we show that our model can serve as an unsupervised feature extractor to estimate the binding affinity under proper parameterization, which provides an effective way for drug screening. To evaluate our model, we propose a comprehensive framework to evaluate the quality of sampled molecules from different dimensions. Empirical studies show our model could generate molecules with more realistic 3D structures and better affinities towards the protein targets, and improve binding affinity ranking and prediction without retraining.