pwc-archive/papers-with-abstracts huggingface dataset:
Annihilation of Spurious Minima in Two-Layer ReLU Networks
Authors: Yossi Arjevani, Michael Field
Date: 2022-10-12 00:00:00
Tasks: Vocal Bursts Valence Prediction

We study the optimization problem associated with fitting two-layer ReLU neural networks with respect to the squared loss, where labels are generated by a target network. Use is made of the rich symmetry structure to develop a novel set of tools for studying the mechanism by which over-parameterization annihilates spurious minima. Sharp analytic estimates are obtained for the loss and the Hessian spectrum at different minima, and it is proved that adding neurons can turn symmetric spurious minima into saddles; minima of lesser symmetry require more neurons. Using Cauchy's interlacing theorem, we prove the existence of descent directions in certain subspaces arising from the symmetry structure of the loss function. This analytic approach uses techniques, new to the field, from algebraic geometry, representation theory and symmetry breaking, and confirms rigorously the effectiveness of over-parameterization in making the associated loss landscape accessible to gradient-based methods. For a fixed number of neurons and inputs, the spectral results remain true under symmetry breaking perturbation of the target.
Outlier-Insensitive Kalman Filtering Using NUV Priors
Authors: Shunit Truzman, Guy Revach, Nir Shlezinger, Itzik Klein
Date: 2022-10-12 00:00:00
Tasks: State Space Models

The Kalman filter (KF) is a widely-used algorithm for tracking the latent state of a dynamical system from noisy observations. For systems that are well-described by linear Gaussian state space models, the KF minimizes the mean-squared error (MSE). However, in practice, observations are corrupted by outliers, severely impairing the KFs performance. In this work, an outlier-insensitive KF is proposed, where robustness is achieved by modeling each potential outlier as a normally distributed random variable with unknown variance (NUV). The NUVs variances are estimated online, using both expectation-maximization (EM) and alternating maximization (AM). The former was previously proposed for the task of smoothing with outliers and was adapted here to filtering, while both EM and AM obtained the same performance and outperformed the other algorithms, the AM approach is less complex and thus requires 40 percentage less run-time. Our empirical study demonstrates that the MSE of our proposed outlier-insensitive KF outperforms previously proposed algorithms, and that for data clean of outliers, it reverts to the classic KF, i.e., MSE optimality is preserved
Double Bubble, Toil and Trouble: Enhancing Certified Robustness through Transitivity
Authors: Andrew C. Cullen, Paul Montague, Shijie Liu, Sarah M. Erfani, Benjamin I. P. Rubinstein
Date: 2022-10-12 00:00:00
Tasks: Open-Ended Question Answering

In response to subtle adversarial examples flipping classifications of neural network models, recent research has promoted certified robustness as a solution. There, invariance of predictions to all norm-bounded attacks is achieved through randomised smoothing of network inputs. Today's state-of-the-art certifications make optimal use of the class output scores at the input instance under test: no better radius of certification (under the $L_2$ norm) is possible given only these score. However, it is an open question as to whether such lower bounds can be improved using local information around the instance under test. In this work, we demonstrate how today's "optimal" certificates can be improved by exploiting both the transitivity of certifications, and the geometry of the input space, giving rise to what we term Geometrically-Informed Certified Robustness. By considering the smallest distance to points on the boundary of a set of certifications this approach improves certifications for more than $80\%$ of Tiny-Imagenet instances, yielding an on average $5 \%$ increase in the associated certification. When incorporating training time processes that enhance the certified radius, our technique shows even more promising results, with a uniform $4$ percentage point increase in the achieved certified radius.
E3Bind: An End-to-End Equivariant Network for Protein-Ligand Docking
Authors: Yangtian Zhang, Huiyu Cai, Chence Shi, Bozitao Zhong, Jian Tang
Date: 2022-10-12 00:00:00
Tasks: Drug Discovery, Protein Structure Prediction

In silico prediction of the ligand binding pose to a given protein target is a crucial but challenging task in drug discovery. This work focuses on blind flexible selfdocking, where we aim to predict the positions, orientations and conformations of docked molecules. Traditional physics-based methods usually suffer from inaccurate scoring functions and high inference cost. Recently, data-driven methods based on deep learning techniques are attracting growing interest thanks to their efficiency during inference and promising performance. These methods usually either adopt a two-stage approach by first predicting the distances between proteins and ligands and then generating the final coordinates based on the predicted distances, or directly predicting the global roto-translation of ligands. In this paper, we take a different route. Inspired by the resounding success of AlphaFold2 for protein structure prediction, we propose E3Bind, an end-to-end equivariant network that iteratively updates the ligand pose. E3Bind models the protein-ligand interaction through careful consideration of the geometric constraints in docking and the local context of the binding site. Experiments on standard benchmark datasets demonstrate the superior performance of our end-to-end trainable model compared to traditional and recently-proposed deep learning methods.
ControlVAE: Model-Based Learning of Generative Controllers for Physics-Based Characters
Authors: Heyuan Yao, Zhenhua Song, Baoquan Chen, Libin Liu
Date: 2022-10-12 00:00:00

In this paper, we introduce ControlVAE, a novel model-based framework for learning generative motion control policies based on variational autoencoders (VAE). Our framework can learn a rich and flexible latent representation of skills and a skill-conditioned generative control policy from a diverse set of unorganized motion sequences, which enables the generation of realistic human behaviors by sampling in the latent space and allows high-level control policies to reuse the learned skills to accomplish a variety of downstream tasks. In the training of ControlVAE, we employ a learnable world model to realize direct supervision of the latent space and the control policy. This world model effectively captures the unknown dynamics of the simulation system, enabling efficient model-based learning of high-level downstream tasks. We also learn a state-conditional prior distribution in the VAE-based generative control policy, which generates a skill embedding that outperforms the non-conditional priors in downstream tasks. We demonstrate the effectiveness of ControlVAE using a diverse set of tasks, which allows realistic and interactive control of the simulated characters.
Reinforcement Learning with Automated Auxiliary Loss Search
Authors: Tairan He, Yuge Zhang, Kan Ren, Minghuan Liu, Che Wang, Weinan Zhang, Yuqing Yang, Dongsheng Li
Date: 2022-10-12 00:00:00
Tasks: reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

A good state representation is crucial to solving complicated reinforcement learning (RL) challenges. Many recent works focus on designing auxiliary losses for learning informative representations. Unfortunately, these handcrafted objectives rely heavily on expert knowledge and may be sub-optimal. In this paper, we propose a principled and universal method for learning better representations with auxiliary loss functions, named Automated Auxiliary Loss Search (A2LS), which automatically searches for top-performing auxiliary loss functions for RL. Specifically, based on the collected trajectory data, we define a general auxiliary loss space of size $7.5 \times 10^{20}$ and explore the space with an efficient evolutionary search strategy. Empirical results show that the discovered auxiliary loss (namely, A2-winner) significantly improves the performance on both high-dimensional (image) and low-dimensional (vector) unseen tasks with much higher efficiency, showing promising generalization ability to different settings and even different benchmark domains. We conduct a statistical analysis to reveal the relations between patterns of auxiliary losses and RL performance.
Guaranteed Conservation of Momentum for Learning Particle-based Fluid Dynamics
Authors: Lukas Prantl, Benjamin Ummenhofer, Vladlen Koltun, Nils Thuerey
Date: 2022-10-12 00:00:00

We present a novel method for guaranteeing linear momentum in learned physics simulations. Unlike existing methods, we enforce conservation of momentum with a hard constraint, which we realize via antisymmetrical continuous convolutional layers. We combine these strict constraints with a hierarchical network architecture, a carefully constructed resampling scheme, and a training approach for temporal coherence. In combination, the proposed method allows us to increase the physical accuracy of the learned simulator substantially. In addition, the induced physical bias leads to significantly better generalization performance and makes our method more reliable in unseen test cases. We evaluate our method on a range of different, challenging fluid scenarios. Among others, we demonstrate that our approach generalizes to new scenarios with up to one million particles. Our results show that the proposed algorithm can learn complex dynamics while outperforming existing approaches in generalization and training performance. An implementation of our approach is available at https://github.com/tum-pbs/DMCF.
Modular Flows: Differential Molecular Generation
Authors: Yogesh Verma, Samuel Kaski, Markus Heinonen, Vikas Garg
Date: 2022-10-12 00:00:00
Tasks: Density Estimation, Drug Discovery

Generating new molecules is fundamental to advancing critical applications such as drug discovery and material synthesis. Flows can generate molecules effectively by inverting the encoding process, however, existing flow models either require artifactual dequantization or specific node/edge orderings, lack desiderata such as permutation invariance, or induce discrepancy between the encoding and the decoding steps that necessitates post hoc validity correction. We circumvent these issues with novel continuous normalizing E(3)-equivariant flows, based on a system of node ODEs coupled as a graph PDE, that repeatedly reconcile locally toward globally aligned densities. Our models can be cast as message-passing temporal networks, and result in superlative performance on the tasks of density estimation and molecular generation. In particular, our generated samples achieve state-of-the-art on both the standard QM9 and ZINC250K benchmarks.
EC-NAS: Energy Consumption Aware Tabular Benchmarks for Neural Architecture Search
Authors: Pedram Bakhtiarifard, Christian Igel, Raghavendra Selvan
Date: 2022-10-12 00:00:00
Tasks: Neural Architecture Search

Energy consumption from the selection, training, and deployment of deep learning models has seen a significant uptick recently. This work aims to facilitate the design of energy-efficient deep learning models that require less computational resources and prioritize environmental sustainability by focusing on the energy consumption. Neural architecture search (NAS) benefits from tabular benchmarks, which evaluate NAS strategies cost-effectively through precomputed performance statistics. We advocate for including energy efficiency as an additional performance criterion in NAS. To this end, we introduce an enhanced tabular benchmark encompassing data on energy consumption for varied architectures. The benchmark, designated as EC-NAS, has been made available in an open-source format to advance research in energy-conscious NAS. EC-NAS incorporates a surrogate model to predict energy consumption, aiding in diminishing the energy expenditure of the dataset creation. Our findings emphasize the potential of EC-NAS by leveraging multi-objective optimization algorithms, revealing a balance between energy usage and accuracy. This suggests the feasibility of identifying energy-lean architectures with little or no compromise in performance.
Generative Adversarial Nets: Can we generate a new dataset based on only one training set?
Authors: Lan V. Truong
Date: 2022-10-12 00:00:00
Tasks: Generative Adversarial Network

A generative adversarial network (GAN) is a class of machine learning frameworks designed by Goodfellow et al. in 2014. In the GAN framework, the generative model is pitted against an adversary: a discriminative model that learns to determine whether a sample is from the model distribution or the data distribution. GAN generates new samples from the same distribution as the training set. In this work, we aim to generate a new dataset that has a different distribution from the training set. In addition, the Jensen-Shannon divergence between the distributions of the generative and training datasets can be controlled by some target $\delta \in [0, 1]$. Our work is motivated by applications in generating new kinds of rice that have similar characteristics as good rice.
SARAH-based Variance-reduced Algorithm for Stochastic Finite-sum Cocoercive Variational Inequalities
Authors: Aleksandr Beznosikov, Alexander Gasnikov
Date: 2022-10-12 00:00:00

Variational inequalities are a broad formalism that encompasses a vast number of applications. Motivated by applications in machine learning and beyond, stochastic methods are of great importance. In this paper we consider the problem of stochastic finite-sum cocoercive variational inequalities. For this class of problems, we investigate the convergence of the method based on the SARAH variance reduction technique. We show that for strongly monotone problems it is possible to achieve linear convergence to a solution using this method. Experiments confirm the importance and practical applicability of our approach.
Feasible and Desirable Counterfactual Generation by Preserving Human Defined Constraints
Authors: Homayun Afrabandpey, Michael Spranger
Date: 2022-10-12 00:00:00
Tasks: counterfactual

We present a human-in-the-loop approach to generate counterfactual (CF) explanations that preserve global and local feasibility constraints. Global feasibility constraints refer to the causal constraints that are necessary for generating actionable CF explanation. Assuming a domain expert with knowledge on unary and binary causal constraints, our approach efficiently employs this knowledge to generate CF explanation by rejecting gradient steps that violate these constraints. Local feasibility constraints encode end-user's constraints for generating desirable CF explanation. We extract these constraints from the end-user of the model and exploit them during CF generation via user-defined distance metric. Through user studies, we demonstrate that incorporating causal constraints during CF generation results in significantly better explanations in terms of feasibility and desirability for participants. Adopting local and global feasibility constraints simultaneously, although improves user satisfaction, does not significantly improve desirability of the participants compared to only incorporating global constraints.
CLEEGN: A Convolutional Neural Network for Plug-and-Play Automatic EEG Reconstruction
Authors: Pin-Hua Lai, Bo-Shan Wang, Wei-Chun Yang, Hsiang-Chieh Tsou, Chun-Shu Wei
Date: 2022-10-12 00:00:00
Tasks: EEG, EEG Artifact Removal, Eeg Decoding, Electroencephalogram (EEG)

Human electroencephalography (EEG) is a brain monitoring modality that senses cortical neuroelectrophysiological activity in high-temporal resolution. One of the greatest challenges posed in applications of EEG is the unstable signal quality susceptible to inevitable artifacts during recordings. To date, most existing techniques for EEG artifact removal and reconstruction are applicable to offline analysis solely, or require individualized training data to facilitate online reconstruction. We have proposed CLEEGN, a novel convolutional neural network for plug-and-play automatic EEG reconstruction. CLEEGN is based on a subject-independent pre-trained model using existing data and can operate on a new user without any further calibration. The performance of CLEEGN was validated using multiple evaluations including waveform observation, reconstruction error assessment, and decoding accuracy on well-studied labeled datasets. The results of simulated online validation suggest that, even without any calibration, CLEEGN can largely preserve inherent brain activity and outperforms leading online/offline artifact removal methods in the decoding accuracy of reconstructed EEG data. In addition, visualization of model parameters and latent features exhibit the model behavior and reveal explainable insights related to existing knowledge of neuroscience. We foresee pervasive applications of CLEEGN in prospective works of online plug-and-play EEG decoding and analysis.
A Momentum Accelerated Adaptive Cubic Regularization Method for Nonconvex Optimization
Authors: Yihang Gao, Michael K. Ng
Date: 2022-10-12 00:00:00
Tasks: ARC, regression

The cubic regularization method (CR) and its adaptive version (ARC) are popular Newton-type methods in solving unconstrained non-convex optimization problems, due to its global convergence to local minima under mild conditions. The main aim of this paper is to develop a momentum-accelerated adaptive cubic regularization method (ARCm) to improve the convergent performance. With the proper choice of momentum step size, we show the global convergence of ARCm and the local convergence can also be guaranteed under the \KL property. Such global and local convergence can also be established when inexact solvers with low computational costs are employed in the iteration procedure. Numerical results for non-convex logistic regression and robust linear regression models are reported to demonstrate that the proposed ARCm significantly outperforms state-of-the-art cubic regularization methods (e.g., CR, momentum-based CR, ARC) and the trust region method. In particular, the number of iterations required by ARCm is less than 10\% to 50\% required by the most competitive method (ARC) in the experiments.
Efficient Offline Policy Optimization with a Learned Model
Authors: Zichen Liu, Siyi Li, Wee Sun Lee, Shuicheng Yan, Zhongwen Xu
Date: 2022-10-12 00:00:00
Tasks: Offline RL

MuZero Unplugged presents a promising approach for offline policy learning from logged data. It conducts Monte-Carlo Tree Search (MCTS) with a learned model and leverages Reanalyze algorithm to learn purely from offline data. For good performance, MCTS requires accurate learned models and a large number of simulations, thus costing huge computing time. This paper investigates a few hypotheses where MuZero Unplugged may not work well under the offline RL settings, including 1) learning with limited data coverage; 2) learning from offline data of stochastic environments; 3) improperly parameterized models given the offline data; 4) with a low compute budget. We propose to use a regularized one-step look-ahead approach to tackle the above issues. Instead of planning with the expensive MCTS, we use the learned model to construct an advantage estimation based on a one-step rollout. Policy improvements are towards the direction that maximizes the estimated advantage with regularization of the dataset. We conduct extensive empirical studies with BSuite environments to verify the hypotheses and then run our algorithm on the RL Unplugged Atari benchmark. Experimental results show that our proposed approach achieves stable performance even with an inaccurate learned model. On the large-scale Atari benchmark, the proposed method outperforms MuZero Unplugged by 43%. Most significantly, it uses only 5.6% wall-clock time (i.e., 1 hour) compared to MuZero Unplugged (i.e., 17.8 hours) to achieve a 150% IQM normalized score with the same hardware and software stacks. Our implementation is open-sourced at https://github.com/sail-sg/rosmo.
Clustering the Sketch: A Novel Approach to Embedding Table Compression
Authors: Henry Ling-Hei Tsang, Thomas Dybdahl Ahle
Date: 2022-10-12 00:00:00
Tasks: Click-Through Rate Prediction, Clustering, Quantization, Recommendation Systems

Embedding tables are used by machine learning systems to work with categorical features. In modern Recommendation Systems, these tables can be very large, necessitating the development of new methods for fitting them in memory, even during training. We suggest Clustered Compositional Embeddings (CCE) which combines clustering-based compression like quantization to codebooks with dynamic methods like The Hashing Trick and Compositional Embeddings (Shi et al., 2020). Experimentally CCE achieves the best of both worlds: The high compression rate of codebook-based quantization, but *dynamically* like hashing-based methods, so it can be used during training. Theoretically, we prove that CCE is guaranteed to converge to the optimal codebook and give a tight bound for the number of iterations required.
Unsupervised Learning of Equivariant Structure from Sequences
Authors: Takeru Miyato, Masanori Koyama, Kenji Fukumizu
Date: 2022-10-12 00:00:00
Tasks: Decoder

In this study, we present meta-sequential prediction (MSP), an unsupervised framework to learn the symmetry from the time sequence of length at least three. Our method leverages the stationary property (e.g. constant velocity, constant acceleration) of the time sequence to learn the underlying equivariant structure of the dataset by simply training the encoder-decoder model to be able to predict the future observations. We will demonstrate that, with our framework, the hidden disentangled structure of the dataset naturally emerges as a by-product by applying simultaneous block-diagonalization to the transition operators in the latent space, the procedure which is commonly used in representation theory to decompose the feature-space based on the type of response to group actions. We will showcase our method from both empirical and theoretical perspectives. Our result suggests that finding a simple structured relation and learning a model with extrapolation capability are two sides of the same coin. The code is available at https://github.com/takerum/meta_sequential_prediction.