mtybilly/Instruct2DS huggingface dataset:
Path-Aware and Structure-Preserving Generation of Synthetically Accessible Molecules
Authors: Juhwan Noh, Dae-Woong Jeong, Kiyoung Kim, Sehui Han, Moontae Lee, Honglak Lee, Yousung Jung
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Computational chemistry aims to autonomously design specific molecules with target functionality. Generative frameworks provide useful tools to learn continuous representations of molecules in a latent space. While modelers could optimize chemical properties, many generated molecules are not synthesizable. To design synthetically accessible molecules that preserve main structural motifs of target molecules, we propose a reaction-embedded and structure-conditioned variational autoencoder. As the latent space jointly encodes molecular structures and their reaction routes, our new sampling method that measures the path-informed structural similarity allows us to effectively generate structurally analogous synthesizable molecules. When targeting out-of-domain as well as in-domain seed structures, our model generates structurally and property-wisely similar molecules equipped with well-defined reaction paths. By focusing on the important region in chemical space, we also demonstrate that our model can design new molecules with even higher activity than the seed molecules.
Utilizing Expert Features for Contrastive Learning of Time-Series Representations
Authors: Manuel T Nonnenmacher, Lukas Oldenburg, Ingo Steinwart, David Reeb
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: We present an approach that incorporates expert knowledge for time-series representation learning. Our method employs expert features to replace the commonly used data transformations in previous contrastive learning approaches. We do this since time-series data frequently stems from the industrial or medical field where expert features are often available from domain experts, while transformations are generally elusive for time-series data. We start by proposing two properties that useful time-series representations should fulfill and show that current representation learning approaches do not ensure these properties. We therefore devise ExpCLR, a novel contrastive learning approach built on an objective that utilizes expert features to encourage both properties for the learned representation. Finally, we demonstrate on three real-world time-series datasets that ExpCLR surpasses several state-of-the-art methods for both unsupervised and semi-supervised representation learning.
Tranception: Protein Fitness Prediction with Autoregressive Transformers and Inference-time Retrieval
Authors: Pascal Notin, Mafalda Dias, Jonathan Frazer, Javier Marchena-Hurtado, Aidan N Gomez, Debora Marks, Yarin Gal
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: The ability to accurately model the fitness landscape of protein sequences is critical to a wide range of applications, from quantifying the effects of human variants on disease likelihood, to predicting immune-escape mutations in viruses and designing novel biotherapeutic proteins. Deep generative models of protein sequences trained on multiple sequence alignments have been the most successful approaches so far to address these tasks. The performance of these methods is however contingent on the availability of sufficiently deep and diverse alignments for reliable training. Their potential scope is thus limited by the fact many protein families are hard, if not impossible, to align. Large language models trained on massive quantities of non-aligned protein sequences from diverse families address these problems and show potential to eventually bridge the performance gap. We introduce Tranception, a novel transformer architecture leveraging autoregressive predictions and retrieval of homologous sequences at inference to achieve state-of-the-art fitness prediction performance. Given its markedly higher performance on multiple mutants, robustness to shallow alignments and ability to score indels, our approach offers significant gain of scope over existing approaches. To enable more rigorous model testing across a broader range of protein families, we develop ProteinGym – an extensive set of multiplexed assays of variant effects, substantially increasing both the number and diversity of assays compared to existing benchmarks.
Fast Finite Width Neural Tangent Kernel
Authors: Roman Novak, Jascha Sohl-Dickstein, Samuel S Schoenholz
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: The Neural Tangent Kernel (NTK), defined as the outer product of the neural network (NN) Jacobians, has emerged as a central object of study in deep learning. In the infinite width limit, the NTK can sometimes be computed analytically and is useful for understanding training and generalization of NN architectures. At finite widths, the NTK is also used to better initialize NNs, compare the conditioning across models, perform architecture search, and do meta-learning. Unfortunately, the finite width NTK is notoriously expensive to compute, which severely limits its practical utility. We perform the first in-depth analysis of the compute and memory requirements for NTK computation in finite width networks. Leveraging the structure of neural networks, we further propose two novel algorithms that change the exponent of the compute and memory requirements of the finite width NTK, dramatically improving efficiency. Our algorithms can be applied in a black box fashion to any differentiable function, including those implementing neural networks. We open-source our implementations within the Neural Tangents package at https://github.com/google/neural-tangents.
Multicoated Supermasks Enhance Hidden Networks
Authors: Yasuyuki Okoshi, Ángel López García-Arias, Kazutoshi Hirose, Kota Ando, Kazushi Kawamura, Thiem Van Chu, Masato Motomura, Jaehoon Yu
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Hidden Networks (Ramanujan et al., 2020) showed the possibility of finding accurate subnetworks within a randomly weighted neural network by training a connectivity mask, referred to as supermask. We show that the supermask stops improving even though gradients are not zero, thus underutilizing backpropagated information. To address this we propose a method that extends Hidden Networks by training an overlay of multiple hierarchical supermasks—a multicoated supermask. This method shows that using multiple supermasks for a single task achieves higher accuracy without additional training cost. Experiments on CIFAR-10 and ImageNet show that Multicoated Supermasks enhance the tradeoff between accuracy and model size. A ResNet-101 using a 7-coated supermask outperforms its Hidden Networks counterpart by 4%, matching the accuracy of a dense ResNet-50 while being an order of magnitude smaller.
Generalized Leverage Scores: Geometric Interpretation and Applications
Authors: Bruno Ordozgoiti, Antonis Matakos, Aristides Gionis
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: In problems involving matrix computations, the concept of leverage has found a large number of applications. In particular, leverage scores, which relate the columns of a matrix to the subspaces spanned by its leading singular vectors, are helpful in revealing column subsets to approximately factorize a matrix with quality guarantees. As such, they provide a solid foundation for a variety of machine-learning methods. In this paper we extend the definition of leverage scores to relate the columns of a matrix to arbitrary subsets of singular vectors. We establish a precise connection between column and singular-vector subsets, by relating the concepts of leverage scores and principal angles between subspaces. We employ this result to design approximation algorithms with provable guarantees for two well-known problems: generalized column subset selection and sparse canonical correlation analysis. We run numerical experiments to provide further insight on the proposed methods. The novel bounds we derive improve our understanding of fundamental concepts in matrix approximations. In addition, our insights may serve as building blocks for further contributions.
Practical Almost-Linear-Time Approximation Algorithms for Hybrid and Overlapping Graph Clustering
Authors: Lorenzo Orecchia, Konstantinos Ameranis, Charalampos Tsourakakis, Kunal Talwar
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Detecting communities in real-world networks and clustering similarity graphs are major data mining tasks with a wide range of applications in graph mining, collaborative filtering, and bioinformatics. In many such applications, overwhelming empirical evidence suggests that communities and clusters are naturally overlapping, i.e., the boundary of a cluster may contain both edges across clusters and nodes that are shared with other clusters, calling for novel hybrid graph partitioning algorithms (HGP). While almost-linear-time approximation algorithms are known for edge-boundary-based graph partitioning, little progress has been made on fast algorithms for HGP, even in the special case of vertex-boundary-based graph partitioning. In this work, we introduce a frame-work based on two novel clustering objectives, which naturally extend the well-studied notion of conductance to clusters with hybrid vertex-and edge-boundary structure. Our main algorithmic contributions are almost-linear-time algorithms O(log n)-approximation algorithms for both these objectives. To this end, we show that the cut-matching framework of (Khandekar et al., 2014) can be significantly extended to incorporate hybrid partitions. Crucially, we implement our approximation algorithm to produce both hybrid partitions and optimality certificates for large graphs, easily scaling to tens of millions of edges, and test our implementation on real-world datasets against other competitive baselines.
Anticorrelated Noise Injection for Improved Generalization
Authors: Antonio Orvieto, Hans Kersting, Frank Proske, Francis Bach, Aurelien Lucchi
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Injecting artificial noise into gradient descent (GD) is commonly employed to improve the performance of machine learning models. Usually, uncorrelated noise is used in such perturbed gradient descent (PGD) methods. It is, however, not known if this is optimal or whether other types of noise could provide better generalization performance. In this paper, we zoom in on the problem of correlating the perturbations of consecutive PGD steps. We consider a variety of objective functions for which we find that GD with anticorrelated perturbations ("Anti-PGD") generalizes significantly better than GD and standard (uncorrelated) PGD. To support these experimental findings, we also derive a theoretical analysis that demonstrates that Anti-PGD moves to wider minima, while GD and PGD remain stuck in suboptimal regions or even diverge. This new connection between anticorrelated noise and generalization opens the field to novel ways to exploit noise for training machine learning models.
Scalable Deep Gaussian Markov Random Fields for General Graphs
Authors: Joel Oskarsson, Per Sidén, Fredrik Lindsten
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Machine learning methods on graphs have proven useful in many applications due to their ability to handle generally structured data. The framework of Gaussian Markov Random Fields (GMRFs) provides a principled way to define Gaussian models on graphs by utilizing their sparsity structure. We propose a flexible GMRF model for general graphs built on the multi-layer structure of Deep GMRFs, originally proposed for lattice graphs only. By designing a new type of layer we enable the model to scale to large graphs. The layer is constructed to allow for efficient training using variational inference and existing software frameworks for Graph Neural Networks. For a Gaussian likelihood, close to exact Bayesian inference is available for the latent field. This allows for making predictions with accompanying uncertainty estimates. The usefulness of the proposed model is verified by experiments on a number of synthetic and real world datasets, where it compares favorably to other both Bayesian and deep learning methods.
Zero-shot AutoML with Pretrained Models
Authors: Ekrem Öztürk, Fabio Ferreira, Hadi Jomaa, Lars Schmidt-Thieme, Josif Grabocka, Frank Hutter
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Given a new dataset D and a low compute budget, how should we choose a pre-trained model to fine-tune to D, and set the fine-tuning hyperparameters without risking overfitting, particularly if D is small? Here, we extend automated machine learning (AutoML) to best make these choices. Our domain-independent meta-learning approach learns a zero-shot surrogate model which, at test time, allows to select the right deep learning (DL) pipeline (including the pre-trained model and fine-tuning hyperparameters) for a new dataset D given only trivial meta-features describing D such as image resolution or the number of classes. To train this zero-shot model, we collect performance data for many DL pipelines on a large collection of datasets and meta-train on this data to minimize a pairwise ranking objective. We evaluate our approach under the strict time limit of the vision track of the ChaLearn AutoDL challenge benchmark, clearly outperforming all challenge contenders.
History Compression via Language Models in Reinforcement Learning
Authors: Fabian Paischer, Thomas Adler, Vihang Patil, Angela Bitto-Nemling, Markus Holzleitner, Sebastian Lehner, Hamid Eghbal-Zadeh, Sepp Hochreiter
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: In a partially observable Markov decision process (POMDP), an agent typically uses a representation of the past to approximate the underlying MDP. We propose to utilize a frozen Pretrained Language Transformer (PLT) for history representation and compression to improve sample efficiency. To avoid training of the Transformer, we introduce FrozenHopfield, which automatically associates observations with pretrained token embeddings. To form these associations, a modern Hopfield network stores these token embeddings, which are retrieved by queries that are obtained by a random but fixed projection of observations. Our new method, HELM, enables actor-critic network architectures that contain a pretrained language Transformer for history representation as a memory module. Since a representation of the past need not be learned, HELM is much more sample efficient than competitors. On Minigrid and Procgen environments HELM achieves new state-of-the-art results. Our code is available at https://github.com/ml-jku/helm.
A Study on the Ramanujan Graph Property of Winning Lottery Tickets
Authors: Bithika Pal, Arindam Biswas, Sudeshna Kolay, Pabitra Mitra, Biswajit Basu
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Winning lottery tickets refer to sparse subgraphs of deep neural networks which have classification accuracy close to the original dense networks. Resilient connectivity properties of such sparse networks play an important role in their performance. The attempt is to identify a sparse and yet well-connected network to guarantee unhindered information flow. Connectivity in a graph is best characterized by its spectral expansion property. Ramanujan graphs are robust expanders which lead to sparse but highly-connected networks, and thus aid in studying the winning tickets. A feedforward neural network consists of a sequence of bipartite graphs representing its layers. We analyze the Ramanujan graph property of such bipartite layers in terms of their spectral characteristics using the Cheeger’s inequality for irregular graphs. It is empirically observed that the winning ticket networks preserve the Ramanujan graph property and achieve a high accuracy even when the layers are sparse. Accuracy and robustness to noise start declining as many of the layers lose the property. Next we find a robust winning lottery ticket by pruning individual layers while retaining their respective Ramanujan graph property. This strategy is observed to improve the performance of existing network pruning algorithms.
On Learning Mixture of Linear Regressions in the Non-Realizable Setting
Authors: Soumyabrata Pal, Arya Mazumdar, Rajat Sen, Avishek Ghosh
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: While mixture of linear regressions (MLR) is a well-studied topic, prior works usually do not analyze such models for prediction error. In fact, <em>prediction</em> and <em>loss</em> are not well-defined in the context of mixtures. In this paper, first we show that MLR can be used for prediction where instead of predicting a label, the model predicts a list of values (also known as <em>list-decoding</em>). The list size is equal to the number of components in the mixture, and the loss function is defined to be minimum among the losses resulted by all the component models. We show that with this definition, a solution of the empirical risk minimization (ERM) achieves small probability of prediction error. This begs for an algorithm to minimize the empirical risk for MLR, which is known to be computationally hard. Prior algorithmic works in MLR focus on the <em>realizable</em> setting, i.e., recovery of parameters when data is probabilistically generated by a mixed linear (noisy) model. In this paper we show that a version of the popular expectation minimization (EM) algorithm finds out the best fit lines in a dataset even when a realizable model is not assumed, under some regularity conditions on the dataset and the initial points, and thereby provides a solution for the ERM. We further provide an algorithm that runs in polynomial time in the number of datapoints, and recovers a good approximation of the best fit lines. The two algorithms are experimentally compared.
Plan Better Amid Conservatism: Offline Multi-Agent Reinforcement Learning with Actor Rectification
Authors: Ling Pan, Longbo Huang, Tengyu Ma, Huazhe Xu
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Conservatism has led to significant progress in offline reinforcement learning (RL) where an agent learns from pre-collected datasets. However, as many real-world scenarios involve interaction among multiple agents, it is important to resolve offline RL in the multi-agent setting. Given the recent success of transferring online RL algorithms to the multi-agent setting, one may expect that offline RL algorithms will also transfer to multi-agent settings directly. Surprisingly, we empirically observe that conservative offline RL algorithms do not work well in the multi-agent setting—the performance degrades significantly with an increasing number of agents. Towards mitigating the degradation, we identify a key issue that non-concavity of the value function makes the policy gradient improvements prone to local optima. Multiple agents exacerbate the problem severely, since the suboptimal policy by any agent can lead to uncoordinated global failure. Following this intuition, we propose a simple yet effective method, Offline Multi-Agent RL with Actor Rectification (OMAR), which combines the first-order policy gradients and zeroth-order optimization methods to better optimize the conservative value functions over the actor parameters. Despite the simplicity, OMAR achieves state-of-the-art results in a variety of multi-agent control tasks.
A Unified Weight Initialization Paradigm for Tensorial Convolutional Neural Networks
Authors: Yu Pan, Zeyong Su, Ao Liu, Wang Jingquan, Nannan Li, Zenglin Xu
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Tensorial Convolutional Neural Networks (TCNNs) have attracted much research attention for their power in reducing model parameters or enhancing the generalization ability. However, exploration of TCNNs is hindered even from weight initialization methods. To be specific, general initialization methods, such as Xavier or Kaiming initialization, usually fail to generate appropriate weights for TCNNs. Meanwhile, although there are ad-hoc approaches for specific architectures (e.g., Tensor Ring Nets), they are not applicable to TCNNs with other tensor decomposition methods (e.g., CP or Tucker decomposition). To address this problem, we propose a universal weight initialization paradigm, which generalizes Xavier and Kaiming methods and can be widely applicable to arbitrary TCNNs. Specifically, we first present the Reproducing Transformation to convert the backward process in TCNNs to an equivalent convolution process. Then, based on the convolution operators in the forward and backward processes, we build a unified paradigm to control the variance of features and gradients in TCNNs. Thus, we can derive fan-in and fan-out initialization for various TCNNs. We demonstrate that our paradigm can stabilize the training of TCNNs, leading to faster convergence and better results.
Robustness and Accuracy Could Be Reconcilable by (Proper) Definition
Authors: Tianyu Pang, Min Lin, Xiao Yang, Jun Zhu, Shuicheng Yan
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: The trade-off between robustness and accuracy has been widely studied in the adversarial literature. Although still controversial, the prevailing view is that this trade-off is inherent, either empirically or theoretically. Thus, we dig for the origin of this trade-off in adversarial training and find that it may stem from the improperly defined robust error, which imposes an inductive bias of local invariance — an overcorrection towards smoothness. Given this, we advocate employing local equivariance to describe the ideal behavior of a robust model, leading to a self-consistent robust error named SCORE. By definition, SCORE facilitates the reconciliation between robustness and accuracy, while still handling the worst-case uncertainty via robust optimization. By simply substituting KL divergence with variants of distance metrics, SCORE can be efficiently minimized. Empirically, our models achieve top-rank performance on RobustBench under AutoAttack. Besides, SCORE provides instructive insights for explaining the overfitting phenomenon and semantic input gradients observed on robust models.
Towards Coherent and Consistent Use of Entities in Narrative Generation
Authors: Pinelopi Papalampidi, Kris Cao, Tomas Kocisky
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Large pre-trained language models (LMs) have demonstrated impressive capabilities in generating long, fluent text; however, there is little to no analysis on their ability to maintain entity coherence and consistency. In this work, we focus on the end task of narrative generation and systematically analyse the long-range entity coherence and consistency in generated stories. First, we propose a set of automatic metrics for measuring model performance in terms of entity usage. Given these metrics, we quantify the limitations of current LMs. Next, we propose augmenting a pre-trained LM with a dynamic entity memory in an end-to-end manner by using an auxiliary entity-related loss for guiding the reads and writes to the memory. We demonstrate that the dynamic entity memory increases entity coherence according to both automatic and human judgment and helps preserving entity-related information especially in settings with a limited context window. Finally, we also validate that our automatic metrics are correlated with human ratings and serve as a good indicator of the quality of generated stories.
Constrained Discrete Black-Box Optimization using Mixed-Integer Programming
Authors: Theodore P Papalexopoulos, Christian Tjandraatmadja, Ross Anderson, Juan Pablo Vielma, David Belanger
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Discrete black-box optimization problems are challenging for model-based optimization (MBO) algorithms, such as Bayesian optimization, due to the size of the search space and the need to satisfy combinatorial constraints. In particular, these methods require repeatedly solving a complex discrete global optimization problem in the inner loop, where popular heuristic inner-loop solvers introduce approximations and are difficult to adapt to combinatorial constraints. In response, we propose NN+MILP, a general discrete MBO framework using piecewise-linear neural networks as surrogate models and mixed-integer linear programming (MILP) to optimize the acquisition function. MILP provides optimality guarantees and a versatile declarative language for domain-specific constraints. We test our approach on a range of unconstrained and constrained problems, including DNA binding, constrained binary quadratic problems from the MINLPLib benchmark, and the NAS-Bench-101 neural architecture search benchmark. NN+MILP surpasses or matches the performance of black-box algorithms tailored to the constraints at hand, with global optimization of the acquisition problem running in a few minutes using only standard software packages and hardware.
A Theoretical Comparison of Graph Neural Network Extensions
Authors: Pál András Papp, Roger Wattenhofer
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: We study and compare different Graph Neural Network extensions that increase the expressive power of GNNs beyond the Weisfeiler-Leman test. We focus on (i) GNNs based on higher order WL methods, (ii) GNNs that preprocess small substructures in the graph, (iii) GNNs that preprocess the graph up to a small radius, and (iv) GNNs that slightly perturb the graph to compute an embedding. We begin by presenting a simple improvement for this last extension that strictly increases the expressive power of this GNN variant. Then, as our main result, we compare the expressiveness of these extensions to each other through a series of example constructions that can be distinguished by one of the extensions, but not by another one. We also show negative examples that are particularly challenging for each of the extensions, and we prove several claims about the ability of these extensions to count cliques and cycles in the graph.
Validating Causal Inference Methods
Authors: Harsh Parikh, Carlos Varjao, Louise Xu, Eric Tchetgen Tchetgen
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: The fundamental challenge of drawing causal inference is that counterfactual outcomes are not fully observed for any unit. Furthermore, in observational studies, treatment assignment is likely to be confounded. Many statistical methods have emerged for causal inference under unconfoundedness conditions given pre-treatment covariates, including propensity score-based methods, prognostic score-based methods, and doubly robust methods. Unfortunately for applied researchers, there is no ‘one-size-fits-all’ causal method that can perform optimally universally. In practice, causal methods are primarily evaluated quantitatively on handcrafted simulated data. Such data-generative procedures can be of limited value because they are typically stylized models of reality. They are simplified for tractability and lack the complexities of real-world data. For applied researchers, it is critical to understand how well a method performs for the data at hand. Our work introduces a deep generative model-based framework, Credence, to validate causal inference methods. The framework’s novelty stems from its ability to generate synthetic data anchored at the empirical distribution for the observed sample, and therefore virtually indistinguishable from the latter. The approach allows the user to specify ground truth for the form and magnitude of causal effects and confounding bias as functions of covariates. Thus simulated data sets are used to evaluate the potential performance of various causal estimation methods when applied to data similar to the observed sample. We demonstrate Credence’s ability to accurately assess the relative performance of causal estimation techniques in an extensive simulation study and two real-world data applications from Lalonde and Project STAR studies.
The Unsurprising Effectiveness of Pre-Trained Vision Models for Control
Authors: Simone Parisi, Aravind Rajeswaran, Senthil Purushwalkam, Abhinav Gupta
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Recent years have seen the emergence of pre-trained representations as a powerful abstraction for AI applications in computer vision, natural language, and speech. However, policy learning for control is still dominated by a tabula-rasa learning paradigm, with visuo-motor policies often trained from scratch using data from deployment environments. In this context, we revisit and study the role of pre-trained visual representations for control, and in particular representations trained on large-scale computer vision datasets. Through extensive empirical evaluation in diverse control domains (Habitat, DeepMind Control, Adroit, Franka Kitchen), we isolate and study the importance of different representation training methods, data augmentations, and feature hierarchies. Overall, we find that pre-trained visual representations can be competitive or even better than ground-truth state representations to train control policies. This is in spite of using only out-of-domain data from standard vision datasets, without any in-domain data from the deployment environments.
Learning Symmetric Embeddings for Equivariant World Models
Authors: Jung Yeon Park, Ondrej Biza, Linfeng Zhao, Jan-Willem Van De Meent, Robin Walters
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Incorporating symmetries can lead to highly data-efficient and generalizable models by defining equivalence classes of data samples related by transformations. However, characterizing how transformations act on input data is often difficult, limiting the applicability of equivariant models. We propose learning symmetric embedding networks (SENs) that encode an input space (e.g. images), where we do not know the effect of transformations (e.g. rotations), to a feature space that transforms in a known manner under these operations. This network can be trained end-to-end with an equivariant task network to learn an explicitly symmetric representation. We validate this approach in the context of equivariant transition models with 3 distinct forms of symmetry. Our experiments demonstrate that SENs facilitate the application of equivariant networks to data with complex symmetry representations. Moreover, doing so can yield improvements in accuracy and generalization relative to both fully-equivariant and non-equivariant baselines.
Blurs Behave Like Ensembles: Spatial Smoothings to Improve Accuracy, Uncertainty, and Robustness
Authors: Namuk Park, Songkuk Kim
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Neural network ensembles, such as Bayesian neural networks (BNNs), have shown success in the areas of uncertainty estimation and robustness. However, a crucial challenge prohibits their use in practice. BNNs require a large number of predictions to produce reliable results, leading to a significant increase in computational cost. To alleviate this issue, we propose spatial smoothing, a method that ensembles neighboring feature map points of convolutional neural networks. By simply adding a few blur layers to the models, we empirically show that spatial smoothing improves accuracy, uncertainty estimation, and robustness of BNNs across a whole range of ensemble sizes. In particular, BNNs incorporating spatial smoothing achieve high predictive performance merely with a handful of ensembles. Moreover, this method also can be applied to canonical deterministic neural networks to improve the performances. A number of evidences suggest that the improvements can be attributed to the stabilized feature maps and the smoothing of the loss landscape. In addition, we provide a fundamental explanation for prior works — namely, global average pooling, pre-activation, and ReLU6 — by addressing them as special cases of spatial smoothing. These not only enhance accuracy, but also improve uncertainty estimation and robustness by making the loss landscape smoother in the same manner as spatial smoothing. The code is available at https://github.com/xxxnell/spatial-smoothing.
Exact Optimal Accelerated Complexity for Fixed-Point Iterations
Authors: Jisun Park, Ernest K Ryu
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Despite the broad use of fixed-point iterations throughout applied mathematics, the optimal convergence rate of general fixed-point problems with nonexpansive nonlinear operators has not been established. This work presents an acceleration mechanism for fixed-point iterations with nonexpansive operators, contractive operators, and nonexpansive operators satisfying a Hölder-type growth condition. We then provide matching complexity lower bounds to establish the exact optimality of the acceleration mechanisms in the nonexpansive and contractive setups. Finally, we provide experiments with CT imaging, optimal transport, and decentralized optimization to demonstrate the practical effectiveness of the acceleration mechanism.
Kernel Methods for Radial Transformed Compositional Data with Many Zeros
Authors: Junyoung Park, Changwon Yoon, Cheolwoo Park, Jeongyoun Ahn
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Compositional data analysis with a high proportion of zeros has gained increasing popularity, especially in chemometrics and human gut microbiomes research. Statistical analyses of this type of data are typically carried out via a log-ratio transformation after replacing zeros with small positive values. We should note, however, that this procedure is geometrically improper, as it causes anomalous distortions through the transformation. We propose a radial transformation that does not require zero substitutions and more importantly results in essential equivalence between domains before and after the transformation. We show that a rich class of kernels on hyperspheres can successfully define a kernel embedding for compositional data based on this equivalence. To the best of our knowledge, this is the first work that theoretically establishes the availability of the extensive library of kernel-based machine learning methods for compositional data. The applicability of the proposed approach is demonstrated with kernel principal component analysis.
Evolving Curricula with Regret-Based Environment Design
Authors: Jack Parker-Holder, Minqi Jiang, Michael Dennis, Mikayel Samvelyan, Jakob Foerster, Edward Grefenstette, Tim Rocktäschel
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Training generally-capable agents with reinforcement learning (RL) remains a significant challenge. A promising avenue for improving the robustness of RL agents is through the use of curricula. One such class of methods frames environment design as a game between a student and a teacher, using regret-based objectives to produce environment instantiations (or levels) at the frontier of the student agent’s capabilities. These methods benefit from theoretical robustness guarantees at equilibrium, yet they often struggle to find effective levels in challenging design spaces in practice. By contrast, evolutionary approaches incrementally alter environment complexity, resulting in potentially open-ended learning, but often rely on domain-specific heuristics and vast amounts of computational resources. This work proposes harnessing the power of evolution in a principled, regret-based curriculum. Our approach, which we call Adversarially Compounding Complexity by Editing Levels (ACCEL), seeks to constantly produce levels at the frontier of an agent’s capabilities, resulting in curricula that start simple but become increasingly complex. ACCEL maintains the theoretical benefits of prior regret-based methods, while providing significant empirical gains in a diverse set of environments. An interactive version of this paper is available at https://accelagent.github.io.
Neural Language Models are not Born Equal to Fit Brain Data, but Training Helps
Authors: Alexandre Pasquiou, Yair Lakretz, John T Hale, Bertrand Thirion, Christophe Pallier
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Neural Language Models (NLMs) have made tremendous advances during the last years, achieving impressive performance on various linguistic tasks. Capitalizing on this, studies in neuroscience have started to use NLMs to study neural activity in the human brain during language processing. However, many questions remain unanswered regarding which factors determine the ability of a neural language model to capture brain activity (aka its ’brain score’). Here, we make first steps in this direction and examine the impact of test loss, training corpus and model architecture (comparing GloVe, LSTM, GPT-2 and BERT), on the prediction of functional Magnetic Resonance Imaging time-courses of participants listening to an audiobook. We find that (1) untrained versions of each model already explain significant amount of signal in the brain by capturing similarity in brain responses across identical words, with the untrained LSTM outperforming the transformer-based models, being less impacted by the effect of context; (2) that training NLP models improves brain scores in the same brain regions irrespective of the model’s architecture; (3) that Perplexity (test loss) is not a good predictor of brain score; (4) that training data have a strong influence on the outcome and, notably, that off-the-shelf models may lack statistical power to detect brain activations. Overall, we outline the impact of model-training choices, and suggest good practices for future studies aiming at explaining the human language system using neural language models.
A new similarity measure for covariate shift with applications to nonparametric regression
Authors: Reese Pathak, Cong Ma, Martin Wainwright
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: We study covariate shift in the context of nonparametric regression. We introduce a new measure of distribution mismatch between the source and target distributions using the integrated ratio of probabilities of balls at a given radius. We use the scaling of this measure with respect to the radius to characterize the minimax rate of estimation over a family of Hölder continuous functions under covariate shift. In comparison to the recently proposed notion of transfer exponent, this measure leads to a sharper rate of convergence and is more fine-grained. We accompany our theory with concrete instances of covariate shift that illustrate this sharp difference.
Align-RUDDER: Learning From Few Demonstrations by Reward Redistribution
Authors: Vihang Patil, Markus Hofmarcher, Marius-Constantin Dinu, Matthias Dorfer, Patrick M Blies, Johannes Brandstetter, José Arjona-Medina, Sepp Hochreiter
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Reinforcement learning algorithms require many samples when solving complex hierarchical tasks with sparse and delayed rewards. For such complex tasks, the recently proposed RUDDER uses reward redistribution to leverage steps in the Q-function that are associated with accomplishing sub-tasks. However, often only few episodes with high rewards are available as demonstrations since current exploration strategies cannot discover them in reasonable time. In this work, we introduce Align-RUDDER, which utilizes a profile model for reward redistribution that is obtained from multiple sequence alignment of demonstrations. Consequently, Align-RUDDER employs reward redistribution effectively and, thereby, drastically improves learning on few demonstrations. Align-RUDDER outperforms competitors on complex artificial tasks with delayed rewards and few demonstrations. On the Minecraft ObtainDiamond task, Align-RUDDER is able to mine a diamond, though not frequently. Code is available at github.com/ml-jku/align-rudder.
POET: Training Neural Networks on Tiny Devices with Integrated Rematerialization and Paging
Authors: Shishir G. Patil, Paras Jain, Prabal Dutta, Ion Stoica, Joseph Gonzalez
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Fine-tuning models on edge devices like mobile phones would enable privacy-preserving personalization over sensitive data. However, edge training has historically been limited to relatively small models with simple architectures because training is both memory and energy intensive. We present POET, an algorithm to enable training large neural networks on memory-scarce battery-operated edge devices. POET jointly optimizes the integrated search search spaces of rematerialization and paging, two algorithms to reduce the memory consumption of backpropagation. Given a memory budget and a run-time constraint, we formulate a mixed-integer linear program (MILP) for energy-optimal training. Our approach enables training significantly larger models on embedded devices while reducing energy consumption while not modifying mathematical correctness of backpropagation. We demonstrate that it is possible to fine-tune both ResNet-18 and BERT within the memory constraints of a Cortex-M class embedded device while outperforming current edge training methods in energy efficiency. POET is an open-source project available at https://github.com/ShishirPatil/poet
Learning to Cut by Looking Ahead: Cutting Plane Selection via Imitation Learning
Authors: Max B Paulus, Giulia Zarpellon, Andreas Krause, Laurent Charlin, Chris Maddison
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Cutting planes are essential for solving mixed-integer linear problems (MILPs), because they facilitate bound improvements on the optimal solution value. For selecting cuts, modern solvers rely on manually designed heuristics that are tuned to gauge the potential effectiveness of cuts. We show that a greedy selection rule explicitly looking ahead to select cuts that yield the best bound improvement delivers strong decisions for cut selection – but is too expensive to be deployed in practice. In response, we propose a new neural architecture (NeuralCut) for imitation learning on the lookahead expert. Our model outperforms standard baselines for cut selection on several synthetic MILP benchmarks. Experiments on a realistic B&C solver further validate our approach, and exhibit the potential of learning methods in this setting.
Neural Network Pruning Denoises the Features and Makes Local Connectivity Emerge in Visual Tasks
Authors: Franco Pellegrini, Giulio Biroli
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Pruning methods can considerably reduce the size of artificial neural networks without harming their performance and in some cases they can even uncover sub-networks that, when trained in isolation, match or surpass the test accuracy of their dense counterparts. Here, we characterize the inductive bias that pruning imprints in such "winning lottery tickets": focusing on visual tasks, we analyze the architecture resulting from iterative magnitude pruning of a simple fully connected network. We show that the surviving node connectivity is local in input space, and organized in patterns reminiscent of the ones found in convolutional networks. We investigate the role played by data and tasks in shaping the architecture of the pruned sub-network. We find that pruning performances, and the ability to sift out the noise and make local features emerge, improve by increasing the size of the training set, and the semantic value of the data. We also study different pruning procedures, and find that iterative magnitude pruning is particularly effective in distilling meaningful connectivity out of features present in the original task. Our results suggest the possibility to automatically discover new and efficient architectural inductive biases in other datasets and tasks.
Branchformer: Parallel MLP-Attention Architectures to Capture Local and Global Context for Speech Recognition and Understanding
Authors: Yifan Peng, Siddharth Dalmia, Ian Lane, Shinji Watanabe
Published in: Proceedings of the 39th International Conference on Machine Learning (Main Conference Track), 2022

Abstract: Conformer has proven to be effective in many speech processing tasks. It combines the benefits of extracting local dependencies using convolutions and global dependencies using self-attention. Inspired by this, we propose a more flexible, interpretable and customizable encoder alternative, Branchformer, with parallel branches for modeling various ranged dependencies in end-to-end speech processing. In each encoder layer, one branch employs self-attention or its variant to capture long-range dependencies, while the other branch utilizes an MLP module with convolutional gating (cgMLP) to extract local relationships. We conduct experiments on several speech recognition and spoken language understanding benchmarks. Results show that our model outperforms both Transformer and cgMLP. It also matches with or outperforms state-of-the-art results achieved by Conformer. Furthermore, we show various strategies to reduce computation thanks to the two-branch architecture, including the ability to have variable inference complexity in a single trained model. The weights learned for merging branches indicate how local and global dependencies are utilized in different layers, which benefits model designing.