mtybilly/Instruct2DS huggingface dataset:
Delaunay Component Analysis for Evaluation of Data Representations
Authors: Vladislav Polianskii, Anastasiia Varava, Florian T. Pokorny, Danica Kragic Jensfelt Petra Poklukar
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Advanced representation learning techniques require reliable and general evaluation methods. Recently, several algorithms based on the common idea of geometric and topological analysis of a manifold approximated from the learned data representations have been proposed. In this work, we introduce Delaunay Component Analysis (DCA) -- an evaluation algorithm which approximates the data manifold using a more suitable neighbourhood graph called Delaunay graph. This provides a reliable manifold estimation even for challenging geometric arrangements of representations such as clusters with varying shape and density as well as outliers, which is where existing methods often fail. Furthermore, we exploit the nature of Delaunay graphs and introduce a framework for assessing the quality of individual novel data representations.  We experimentally validate the proposed DCA method on representations obtained from neural networks trained with contrastive objective, supervised and generative models, and demonstrate various use cases of our extended single point evaluation framework.
CROP: Certifying Robust Policies for Reinforcement Learning through Functional Smoothing
Authors: Linyi Li, Zijian Huang, Yevgeniy Vorobeychik, Ding Zhao, Bo Li Fan Wu
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: As reinforcement learning (RL) has achieved great success and been even adopted in safety-critical domains such as autonomous vehicles, a range of empirical studies have been conducted to improve its robustness against adversarial attacks. However, how to certify its robustness with theoretical guarantees still remains challenging. In this paper, we present the ﬁrst uniﬁed framework CROP (Certifying Robust Policies for RL) to provide robustness certiﬁcation on both action and reward levels. In particular, we propose two robustness certiﬁcation criteria: robustness of per-state actions and lower bound of cumulative rewards. We then develop a local smoothing algorithm for policies derived from Q-functions to guarantee the robustness of actions taken along the trajectory; we also develop a global smoothing algorithm for certifying the lower bound of a ﬁnite-horizon cumulative reward, as well as a novel local smoothing algorithm to perform adaptive search in order to obtain tighter reward certiﬁcation. Empirically, we apply CROP to evaluate several existing empirically robust RL algorithms, including adversarial training and different robust regularization, in four environments (two representative Atari games, Highway, and CartPole). Furthermore, by evaluating these algorithms against adversarial attacks, we demonstrate that our certiﬁcations are often tight. All experiment results are available at website https://crop-leaderboard.github.io.
GradSign: Model Performance Inference with Theoretical Insights
Authors: Zhihao Jia Zhihao Zhang
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: A key challenge in neural architecture search (NAS) is quickly inferring the predictive performance of a broad spectrum of networks to discover statistically accurate and computationally efficient ones.  We refer to this task as model performance inference (MPI). The current practice for efficient MPI is gradient-based methods that leverage the gradients of a network at initialization to infer its performance. However, existing gradient-based methods rely only on heuristic metrics and lack the necessary theoretical foundations to consolidate their designs.  We propose GradSign, an accurate, simple, and flexible metric for model performance inference with theoretical insights. The key idea behind GradSign is a quantity Ψ to analyze the sample-wise optimization landscape of different networks. Theoretically, we show that  Ψ is an upper bound for both the training and true population losses of a neural network under reasonable assumptions. However, it is computationally prohibitive to directly calculate Ψ for modern neural networks. To
address this challenge, we design GradSign, an accurate and simple approximation of Ψ using the gradients of a network evaluated at a random initialization state. Evaluation on seven NAS benchmarks across three training datasets shows that GradSign generalizes well to real-world networks and consistently outperforms state-of-the-art gradient-based methods for MPI evaluated by Spearman’s ρ and Kendall’s Tau.  Additionally, we integrate GradSign into four existing NAS algorithms and show that the GradSign-assisted NAS algorithms outperform their vanilla counterparts by improving the accuracies of best-discovered networks by up to 0.3%, 1.1%, and 1.0% on three real-world tasks. Code is available at https://github.com/JackFram/GradSign
Online Target Q-learning with Reverse Experience Replay: Efficiently finding the Optimal Policy for Linear MDPs
Authors: Syomantak Chaudhuri, Prateek Jain, Dheeraj Mysore Nagaraj, Praneeth Netrapalli Naman Agarwal
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Q-learning is a popular Reinforcement Learning (RL) algorithm which is widely used in practice with function approximation (Mnih et al., 2015). In contrast, existing theoretical results are pessimistic about Q-learning. For example, (Baird, 1995) shows that Q-learning does not converge even with linear function approximation for linear MDPs. Furthermore, even for tabular MDPs with synchronous updates, Q-learning was shown to have sub-optimal sample complexity (Li et al., 2021, Azar et al., 2013). The goal of this work is to bridge the gap between practical success of Q-learning and the relatively pessimistic theoretical results. The starting point of our work is the observation that in practice, Q-learning is used with two important modifications: (i) training with two networks, called online network and target network simultaneously (online target learning, or OTL) , and (ii) experience replay (ER) (Mnih et al., 2015). While they have been observed to play a significant role in the practical success of Q-learning, a thorough theoretical understanding of how these two modifications improve the convergence behavior of Q-learning has been missing in literature. By carefully combining the Q-learning with OTL and reverse experience replay (RER) (a form of experience replay), we present novel methods Q-Rex and Q-RexDaRe (Q-Rex+data reuse). We show that Q-Rex efficiently finds the optimal policy for linear MDPs and provide non-asymptotic bounds on sample complexity -- the first such result for a Q-learning method with linear MDPs. Furthermore, we demonstrate that Q-RexDaRe in fact achieves near optimal sample complexity in the tabular setting, improving upon the existing results for vanilla Q-learning.
Learning the Dynamics of Physical Systems from Sparse Observations with Finite Element Networks
Authors: Stephan Günnemann Marten Lienen
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: We propose a new method for spatio-temporal forecasting on arbitrarily distributed points. Assuming that the observed system follows an unknown partial differential equation, we derive a continuous-time model for the dynamics of the data via the finite element method. The resulting graph neural network estimates the instantaneous effects of the unknown dynamics on each cell in a meshing of the spatial domain. Our model can incorporate prior knowledge via assumptions on the form of the unknown PDE, which induce a structural bias towards learning specific processes. Through this mechanism, we derive a transport variant of our model from the convection equation and show that it improves the transfer performance to higher-resolution meshes on sea surface temperature and gas flow forecasting against baseline models representing a selection of spatio-temporal forecasting methods. A qualitative analysis shows that our model disentangles the data dynamics into their constituent parts, which makes it uniquely interpretable.
Measuring the Interpretability of Unsupervised Representations via Quantized Reversed Probing
Authors: Yuki M Asano, Andrea Vedaldi Iro Laina
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Self-supervised visual representation learning has recently attracted significant research interest. While a common way to evaluate self-supervised representations is through transfer to various downstream tasks, we instead investigate the problem of measuring their interpretability, i.e. understanding the semantics encoded in raw representations. We formulate the latter as estimating the mutual information between the representation and a space of manually labelled concepts. To quantify this we introduce a decoding bottleneck: information must be captured by simple predictors, mapping concepts to clusters in representation space. This approach, which we call reverse linear probing, provides a single number sensitive to the semanticity of the representation. This measure is also able to detect when the representation contains combinations of concepts (e.g., "red apple'') instead of just individual attributes ("red'' and "apple'' independently). Finally, we propose to use supervised classifiers to automatically label large datasets in order to enrich the space of concepts used for probing. We use our method to evaluate a large number of self-supervised representations, ranking them by interpretability, highlight the differences that emerge compared to the standard evaluation with linear probes and discuss several qualitative insights. Code at: https://github.com/iro-cp/ssl-qrp.
Doubly Adaptive Scaled Algorithm for Machine Learning Using Second-Order Information
Authors: Sergey Rusakov, Zheng Shi, Peter Richtárik, Michael W. Mahoney, Martin Takac Majid Jahani
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: We present a novel adaptive optimization algorithm for large-scale machine learning problems. Equipped with a low-cost estimate of local curvature and Lipschitz smoothness, our method dynamically adapts the search direction and step-size. The search direction contains gradient information preconditioned by a well-scaled diagonal preconditioning matrix that captures the local curvature information. Our methodology does not require the tedious task of learning rate tuning, as the learning rate is updated automatically without adding an extra hyper-parameter. We provide convergence guarantees on a comprehensive collection of optimization problems, including convex, strongly convex, and nonconvex problems, in both deterministic and stochastic regimes. We also conduct an extensive empirical evaluation on standard machine learning problems, justifying our algorithm's versatility and demonstrating its strong performance compared to other start-of-the-art first-order and second-order methods.
LFPT5: A Unified Framework for Lifelong Few-shot Language Learning Based on Prompt Tuning of T5
Authors: Shafiq Joty Chengwei Qin
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Existing approaches to lifelong language learning rely on plenty of labeled data for learning a new task, which is hard to obtain in most real scenarios. Considering that humans can continually learn new tasks from a handful of examples, we expect the models also to be able to generalize well on new few-shot tasks without forgetting the previous ones. In this work, we define this more challenging yet practical problem as Lifelong Few-shot Language Learning (LFLL) and propose a unified framework for it based on prompt tuning of T5. Our framework called LFPT5 takes full advantage of PT's strong few-shot learning ability, and simultaneously trains the model as a task solver and a data generator. Before learning a new domain of the same task type, LFPT5 generates pseudo (labeled) samples of previously learned domains, and later gets trained on those samples to alleviate forgetting of previous knowledge as it learns the new domain. In addition, a KL divergence loss is minimized to achieve label consistency between the previous and the current model. While adapting to a new task type, LFPT5 includes and tunes additional prompt embeddings for the new task. With extensive experiments, we demonstrate that LFPT5 can be applied to various different types of tasks and significantly outperform previous methods in different LFLL settings.
Neural Relational Inference with Node-Specific Information 
Authors: Ershad Banijamali
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Inferring interactions among entities is an important problem in studying dynamical systems, which greatly impacts the performance of downstream tasks, such as prediction. In this paper, we tackle the relational inference problem in a setting where each entity can potentially have a set of individualized information that other entities cannot have access to. Specifically, we represent the system using a graph in which the individualized information become node-specific information (NSI). We build our model in the framework of Neural Relation Inference (NRI), where the interaction among entities are uncovered using variational inference. We adopt NRI model to incorporate the individualized information by introducing private nodes in the graph that represent NSI. Such representation enables us to uncover more accurate relations among the agents and therefore leads to better performance on the downstream tasks. Our experiment results over real-world datasets validate the merit of our proposed algorithm.
Auto-scaling Vision Transformers without Training
Authors: Wei Huang, Xianzhi Du, Xiaodan Song, Zhangyang Wang, Denny Zhou Wuyang Chen
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: This work targets automated designing and scaling of Vision Transformers (ViTs). The motivation comes from two pain spots: 1) the lack of efficient and principled methods for designing and scaling ViTs; 2) the tremendous computational cost of training ViT that is much heavier than its convolution counterpart. To tackle these issues, we propose As-ViT, an auto-scaling framework for ViTs without training, which automatically discovers and scales up ViTs in an efficient and principled manner. Specifically, we first design a "seed" ViT topology by leveraging a training-free search process. This extremely fast search is fulfilled by a comprehensive study of ViT's network complexity, yielding a strong Kendall-tau correlation with ground-truth accuracies. Second, starting from the "seed" topology, we automate the scaling rule for ViTs by growing widths/depths to different ViT layers. This results in a series of architectures with different numbers of parameters in a single run. Finally, based on the observation that ViTs can tolerate coarse tokenization in early training stages, we propose a progressive tokenization strategy to train ViTs faster and cheaper. As a unified framework, As-ViT achieves strong performance on classification (83.5% top1 on ImageNet-1k) and detection (52.7% mAP on COCO) without any manual crafting nor scaling of ViT architectures: the end-to-end model design and scaling process costs only 12 hours on one V100 GPU. Our code is available at https://github.com/VITA-Group/AsViT.
Multi-Agent MDP Homomorphic Networks
Authors: Herke van Hoof, Frans A Oliehoek, Max Welling Elise van der Pol
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: This paper introduces Multi-Agent MDP Homomorphic Networks, a class of networks that allows distributed execution using only local information, yet is able to share experience between global symmetries in the joint state-action space of cooperative multi-agent systems. In cooperative multi-agent systems, complex symmetries arise between different configurations of the agents and their local observations. For example, consider a group of agents navigating: rotating the state globally results in a permutation of the optimal joint policy. Existing work on symmetries in single agent reinforcement learning can only be generalized to the fully centralized setting, because such approaches rely on the global symmetry in the full state-action spaces, and these can result in correspondences across agents. To encode such symmetries while still allowing distributed execution we propose a factorization that decomposes global symmetries into local transformations. Our proposed factorization allows for distributing the computation that enforces global symmetries over local agents and local interactions. We introduce a multi-agent equivariant policy network based on this factorization. We show empirically on symmetric multi-agent problems that globally symmetric distributable policies improve data efficiency compared to non-equivariant baselines.
Towards Empirical Sandwich Bounds on the Rate-Distortion Function
Authors: Stephan Mandt Yibo Yang
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Rate-distortion (R-D) function, a key quantity in information theory, characterizes the fundamental limit of how much a data source can be compressed subject to a fidelity criterion, by any compression algorithm. As researchers push for ever-improving compression performance, establishing the R-D function of a given data source is not only of scientific interest, but also reveals the possible room for improvement in existing compression algorithms. Previous work on this problem relied on distributional assumptions on the data source (Gibson, 2017) or only applied to discrete data (Blahut, 1972; Arimoto, 1972). By contrast, this paper makes the first attempt at an algorithm for sandwiching the R-D function of a general (not necessarily discrete) source requiring only i.i.d. data samples. We estimate R-D sandwich bounds for a variety of artificial and real-world data sources, in settings far beyond the feasibility of any known method, and shed light on the optimality of neural data compression (Ballé et al., 2021; Yang et al., 2022). Our R-D upper bound on natural images indicates theoretical room for improving state-of-the-art image compression methods by at least one dB in PSNR at various bitrates. Our data and code can be found at https://github.com/mandt-lab/RD-sandwich.
Hybrid Local SGD for Federated Learning with Heterogeneous Communications
Authors: Ying Sun, Rui Hu, Yanmin Gong Yuanxiong Guo
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Communication is a key bottleneck in federated learning where a large number of edge devices collaboratively learn a model under the orchestration of a central server without sharing their own training data. While local SGD has been proposed to reduce the number of FL rounds and become the algorithm of choice for FL, its total communication cost is still prohibitive when each device needs to communicate with the remote server repeatedly for many times over bandwidth-limited networks. In light of both device-to-device (D2D) and device-to-server (D2S) cooperation opportunities in modern communication networks, this paper proposes a new federated optimization algorithm dubbed hybrid local SGD (HL-SGD) in FL settings where devices are grouped into a set of disjoint clusters with high D2D communication bandwidth. HL-SGD subsumes previous proposed algorithms such as local SGD and gossip SGD and enables us to strike the best balance between model accuracy and runtime. We analyze the convergence of HL-SGD in the presence of heterogeneous data for general nonconvex settings. We also perform extensive experiments and show that the use of hybrid model aggregation via D2D and D2S communications in HL-SGD can largely speed up the training time of federated learning.
Switch to Generalize: Domain-Switch Learning for Cross-Domain Few-Shot Classification
Authors: Yifan Sun, Yi Yang Zhengdong Hu
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: This paper considers few-shot learning under the cross-domain scenario. The cross-domain setting imposes a critical challenge, i.e., using very few (support) samples to generalize the already-learned model to a novel domain. We hold a hypothesis, i.e., if a deep model is capable to fast generalize itself to different domains (using very few samples) during training, it will maintain such domain generalization capacity for testing. It motivates us to propose a novel Domain-Switch Learning (DSL) framework. DSL embeds the cross-domain scenario into the training stage in a ``fast switching'' manner. Specifically, DSL uses a single domain for a training iteration and switches into another domain for the following iteration. During the switching, DSL enforces two constraints: 1) the deep model should not over-fit the domain in the current iteration and 2) the deep model should not forget the already-learned knowledge of other domains. These two constraints jointly promote fast generalization across different domains. Experimental results confirm that the cross-domain generalization capacity can be inherited from the training stage to the testing stage, validating our key hypothesis. Consequentially, DSL significantly improves cross-domain few-shot classification and sets up new state of the art.
Permutation Compressors for Provably Faster Distributed Nonconvex Optimization
Authors: Alexander Tyurin, Peter Richtárik Rafał Szlendak
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: In this work we study the MARINA method of Gorbunov et al (ICML, 2021) -- the current state-of-the-art distributed non-convex optimization method in terms of theoretical communication complexity. Theoretical superiority of this method can be largely attributed to two sources: a carefully engineered biased stochastic gradient estimator, which leads to a reduction in the number of communication rounds, and  the reliance on
 {\em independent} stochastic communication compression, which leads to a reduction in the number of  transmitted bits within each communication round. In this paper we  i) extend the theory of MARINA to support a much wider class of potentially {\em correlated} compressors, extending the reach of the method beyond the classical independent compressors setting,  ii) show that a new quantity, for which we coin the name {\em Hessian variance}, allows us to significantly refine the original analysis of MARINA without any additional assumptions, and iii) identify a special class of correlated compressors based on the idea of {\em random  permutations}, for which we coin the term Perm$K$, the use of which leads to up to $O(\sqrt{n})$ (resp. $O(1 + d/\sqrt{n})$) improvement in the theoretical communication complexity of MARINA in the low Hessian variance regime when $d\geq n$ (resp. $d \leq n$), where $n$ is the number of workers and $d$ is the number of parameters describing the model we are learning. We corroborate our theoretical results with carefully engineered synthetic experiments with minimizing the average of nonconvex quadratics, and on autoencoder training with the MNIST dataset.
Data-Driven Offline Optimization for Architecting Hardware Accelerators
Authors: Amir Yazdanbakhsh, Milad Hashemi, Kevin Swersky, Sergey Levine Aviral Kumar
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: To attain higher efficiency, the industry has gradually reformed towards application-specific hardware accelerators. While such a paradigm shift is already starting to show promising results, designers need to spend considerable manual effort and perform large number of time-consuming simulations to find accelerators that can accelerate multiple target applications while obeying design constraints. Moreover, such a simulation-driven approach must be re-run from scratch every time the set of target applications or design constraints change. An alternative paradigm is to use a data-driven, offline approach that utilizes logged simulation data, to architect hardware accelerators, without needing any form of simulations. Such an approach not only alleviates the need to run time-consuming simulation, but also enables data reuse and applies even when set of target applications changes. In this paper, we develop such a data-driven offline optimization method for designing hardware accelerators, dubbed PRIME, that enjoys all of these properties. Our approach learns a conservative, robust estimate of the desired cost function, utilizes infeasible points and optimizes the design against this estimate without any additional simulator queries during optimization. PRIME architects accelerators---tailored towards both single- and multi-applications---improving performance upon stat-of-the-art simulation-driven methods by about 1.54x and 1.20x, while considerably reducing the required total simulation time by 93% and 99%, respectively. In addition, PRIME also architects effective accelerators for unseen applications in a zero-shot setting, outperforming simulation-based methods by 1.26x.
Effect of scale on catastrophic forgetting in neural networks
Authors: Aitor Lewkowycz, Ethan Dyer Vinay Venkatesh Ramasesh
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Catastrophic forgetting presents a challenge in developing deep learning models capable of continual learning, i.e. learning tasks sequentially. Recently, both computer vision and natural-language processing have witnessed great progress through the use of large-scale pretrained models. In this work, we present an empirical study of catastrophic forgetting in this pretraining paradigm.
Our experiments indicate that large, pretrained ResNets and Transformers are significantly more resistant to forgetting than randomly-initialized, trained-from-scratch models; this robustness systematically improves with scale of both model and pretraining dataset size.
We take initial steps towards characterizing what aspect of model representations allows them to perform continual learning so well, finding that in the pretrained models, distinct class representations grow more orthogonal with scale.  Our results suggest that, when possible, scale and a diverse pretraining dataset can be useful ingredients in mitigating catastrophic forgetting.
DictFormer: Tiny Transformer with Shared Dictionary
Authors: Ting Hua, Yen-Chang Hsu, Yilin Shen, Hongxia Jin Qian Lou
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: We introduce DictFormer with the efficient shared dictionary to provide a compact, fast, and accurate transformer model. DictFormer significantly reduces the redundancy in the transformer's parameters by replacing the prior transformer's parameters with a compact, shared dictionary, few unshared coefficients, and indices. Also, DictFormer enables faster computations since expensive weights multiplications are converted into cheap shared look-ups on dictionary and few linear projections. Training dictionary and coefficients are not trivial since indices used for looking up dictionary are not differentiable. We adopt a sparse-constraint training with $l_1\,\,norm$ relaxation to learn coefficients and indices in DictFormer. DictFormer is flexible to support different model sizes by dynamically changing dictionary size. Compared to existing lightweight Transformers, DictFormer consistently reduces model size over Transformer on multiple tasks, e.g., machine translation, abstractive summarization, and language modeling. Extensive experiments show that DictFormer reduces $3.6\times$ to $8.9\times$ model size with similar accuracy over multiple tasks, compared to Transformer.
SimVLM: Simple Visual Language Model Pretraining with Weak Supervision
Authors: Jiahui Yu, Adams Wei Yu, Zihang Dai, Yulia Tsvetkov, Yuan Cao Zirui Wang
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: With recent progress in joint modeling of visual and textual representations, Vision-Language Pretraining (VLP) has achieved impressive performance on many multimodal downstream tasks. However, the requirement for expensive annotations including clean image captions and regional labels limits the scalability of existing approaches, and complicates the pretraining procedure with the introduction of multiple dataset-specific objectives. In this work, we relax these constraints and present a minimalist pretraining framework, named Simple Visual Language Model (SimVLM). Unlike prior work, SimVLM reduces the training complexity by exploiting large-scale weak supervision, and is trained end-to-end with a single prefix language modeling objective. Without utilizing extra data or task-specific customization, the resulting model significantly outperforms previous pretraining methods and achieves new state-of-the-art results on a wide range of discriminative and generative vision-language benchmarks, including VQA (+3.74% vqa-score), NLVR2 (+1.17% accuracy), SNLI-VE (+1.37% accuracy) and image captioning tasks (+10.1% average CIDEr score). Furthermore, we demonstrate that SimVLM acquires strong generalization and transfer ability, enabling zero-shot behavior including open-ended visual question answering and cross-modality transfer.
Independent SE(3)-Equivariant Models for End-to-End Rigid Protein Docking
Authors: Xinyuan Huang, Charlotte Bunne, Yatao Bian, Regina Barzilay, Tommi S. Jaakkola, Andreas Krause Octavian-Eugen Ganea
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Protein complex formation is a central problem in biology, being involved in most of the cell's processes, and essential for applications, e.g. drug design or protein engineering. We tackle rigid body protein-protein docking, i.e., computationally predicting the 3D structure of a protein-protein complex from the individual unbound structures, assuming no conformational change within the proteins happens during binding. We design a novel pairwise-independent SE(3)-equivariant graph matching network to predict the rotation and translation to place one of the proteins at the right docked position relative to the second protein. We mathematically guarantee a basic principle: the predicted complex is always identical regardless of the initial locations and orientations of the two structures. Our model, named EquiDock, approximates the binding pockets and predicts the docking poses using keypoint matching and alignment, achieved through optimal transport and a differentiable Kabsch algorithm. Empirically, we achieve significant running time improvements and often outperform existing  docking software despite not relying on heavy candidate sampling, structure refinement, or templates.
Meta Learning Low Rank Covariance Factors for Energy Based Deterministic Uncertainty
Authors: Hae Beom Lee, Juho Lee, Sung Ju Hwang Jeffrey Ryan Willette
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Numerous recent works utilize bi-Lipschitz regularization of neural network layers to preserve relative distances between data instances in the feature spaces of each layer. This distance sensitivity with respect to the data aids in tasks such as uncertainty calibration and out-of-distribution (OOD) detection. In previous works, features extracted with a distance sensitive model are used to construct feature covariance matrices which are used in deterministic uncertainty estimation or OOD detection. However, in cases where there is a distribution over tasks, these methods result in covariances which are sub-optimal, as they may not leverage all of the meta information which can be shared among tasks. With the use of an attentive set encoder, we propose to meta learn either diagonal or diagonal plus low-rank factors to efficiently construct task specific covariance matrices. Additionally, we propose an inference procedure which utilizes scaled energy to achieve a final predictive distribution which is well calibrated under a distributional dataset shift.
Data Efficient Language-Supervised Zero-Shot Recognition with Optimal Transport Distillation
Authors: Ruizhe Cheng, Peizhao Zhang, Tianren Gao, Joseph E. Gonzalez, Peter Vajda Bichen Wu
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Traditional computer vision models are trained to predict a fixed set of predefined categories. Recently, natural language has been shown to be a broader and richer source of supervision that provides finer descriptions to visual concepts than supervised "gold" labels. Previous works, such as CLIP, use InfoNCE loss to train a model to predict the pairing between images and text captions. CLIP, however, is data hungry and requires more than 400M image-text pairs for training. The inefficiency can be \textit{partially} attributed to the fact that the image-text pairs are noisy. To address this, we propose OTTER (Optimal TransporT distillation for Efficient zero-shot Recognition), which uses online entropic optimal transport to find a soft image-text match as labels for contrastive learning. Based on pretrained image and text encoders, models trained with OTTER achieve strong performance with only 3M image text pairs. Compared with InfoNCE loss, label smoothing, and knowledge distillation, OTTER consistently outperforms these baselines in zero-shot evaluation on Google Open Images (19,958 classes) and multi-labeled ImageNet 10K (10032 classes) from Tencent ML-Images. Over 42 evaluations on 7 different dataset/architecture settings x 6 metrics, OTTER outperforms (32) or ties (2) all baselines in 34 of them. Our source code is open sourced at https://github.com/facebookresearch/OTTER.
The Evolution of Uncertainty of Learning in Games
Authors: Georgios Piliouras, Yixin Tao Yun Kuen Cheung
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Learning in games has become an object of intense interest for ML due to its connections to numerous AI architectures. We study standard online learning in games but from a non-standard perspective. Instead of studying the behavior of a single initial condition and whether it converges to equilibrium or not, we study the behavior of a probability distribution/measure over a set of initial conditions. This initial uncertainty is well-motivated both from a standard game-theoretic perspective (e.g. a modeler's uncertainty about the agents' initial beliefs) as well as from a ML one (e.g. noisy measurements, system initialization from a dataset distribution). Despite this, little is formally known about whether and under what conditions uncertainty is amplified or reduced in these systems. We use the popular measure of differential entropy to quantify the evolution of uncertainty. We find that such analysis shares an intimate relationship with volume analysis, a technique which was recently used to demonstrate the occurrence of Lyapunov chaos when using Multiplicative Weights Update (MWU) or Follow-the-Regularized-Leader (FTRL) algorithms in zero-sum games. This allows us to show that the differential entropy of these learning-in-game systems increases linearly with time, formalizing their increased unpredictability over time. We showcase the power of the framework by applying it in the study of multiple related systems, including different standard online optimization algorithms in numerous games and dynamics of evolutionary game theory.
Learn Locally, Correct Globally: A Distributed Algorithm for Training Graph Neural Networks
Authors: Weilin Cong, Mehrdad Mahdavi, Mahmut Kandemir, Anand Sivasubramaniam Morteza Ramezani
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Despite the recent success of Graph Neural Networks (GNNs), training GNNs on large graphs remains challenging. The limited resource capacities of the existing servers, the dependency between nodes in a graph, and the privacy concern due to the centralized storage and model learning have spurred the need to design an effective distributed algorithm for GNN training. However, existing distributed GNN training methods impose either excessive communication costs or large memory overheads that hinders their scalability. To overcome these issues, we propose a communication-efficient distributed GNN training technique named $\text{\textit{Learn Locally, Correct Globally}}$ (LLCG). To reduce the communication and memory overhead, each local machine in LLCG first trains a GNN on its local data by ignoring the dependency between nodes among different machines, then sends the locally trained model to the server for periodic model averaging. However, ignoring node dependency could result in significant performance degradation. To solve the performance degradation, we propose to apply $\text{\textit{Global Server Corrections}}$ on the server to refine the locally learned models. We rigorously analyze the convergence of distributed methods  with periodic model averaging for training GNNs and show that naively applying periodic model averaging but ignoring the dependency between nodes will suffer from an irreducible residual error. However, this residual error can be eliminated  by utilizing the proposed global corrections to entail fast convergence rate. Extensive experiments on real-world datasets show that LLCG can significantly improve the efficiency without hurting the performance.
Do deep networks transfer invariances across classes?
Authors: Fahim Tajwar, Alexander Robey, Tom Knowles, George J. Pappas, Hamed Hassani, Chelsea Finn Allan Zhou
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: In order to generalize well, classifiers must learn to be invariant to nuisance transformations that do not alter an input's class. Many problems have "class-agnostic" nuisance transformations that apply similarly to all classes, such as lighting and background changes for image classification. Neural networks can learn these invariances given sufficient data, but many real-world datasets are heavily class imbalanced and contain only a few examples for most of the classes. We therefore pose the question: how well do neural networks transfer class-agnostic invariances learned from the large classes to the small ones? Through careful experimentation, we observe that invariance to class-agnostic transformations is still heavily dependent on class size, with the networks being much less invariant on smaller classes. This result holds even when using data balancing techniques, and suggests poor invariance transfer across classes. Our results provide one explanation for why classifiers generalize poorly on unbalanced and long-tailed distributions. Based on this analysis, we show how a generative approach for learning the nuisance transformations can help transfer invariances across classes and improve performance on a set of imbalanced image classification benchmarks.
Procedural generalization by planning with self-supervised world models
Authors: Jacob C Walker, Yazhe Li, Eszter Vértes, Julian Schrittwieser, Sherjil Ozair, Theophane Weber, Jessica B Hamrick Ankesh Anand
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: One of the key promises of model-based reinforcement learning is the ability to generalize using an internal model of the world to make predictions in novel environments and tasks. However, the generalization ability of model-based agents is not well understood because existing work has focused on model-free agents when benchmarking generalization. Here, we explicitly measure the generalization ability of model-based agents in comparison to their model-free counterparts. We focus our analysis on MuZero (Schrittwieser et al., 2020), a powerful model-based agent, and evaluate its performance on both procedural and task generalization. We identify three factors of procedural generalization---planning, self-supervised representation learning, and procedural data diversity---and show that by combining these techniques, we achieve state-of-the art generalization performance and data efficiency on Procgen (Cobbe et al., 2019). However, we find that these factors do not always provide the same benefits for the task generalization benchmarks in Meta-World (Yu et al., 2019), indicating that transfer remains a challenge and may require different approaches than procedural generalization. Overall, we suggest that building generalizable agents requires moving beyond the single-task, model-free paradigm and towards self-supervised model-based agents that are trained in rich, procedural, multi-task environments.
Multi-objective Optimization by Learning Space Partition
Authors: Linnan Wang, Kevin Yang, Tianjun Zhang, Tian Guo, Yuandong Tian Yiyang Zhao
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: In contrast to single-objective optimization (SOO), multi-objective optimization (MOO) requires an optimizer to find the Pareto frontier, a subset of feasible solutions that are not dominated by other feasible solutions. In this paper, we propose LaMOO, a novel multi-objective optimizer that learns a model from observed samples to partition the search space and then focus on promising regions that are likely to contain a subset of the Pareto frontier. The partitioning is based on the dominance number, which measures "how close'' a data point is to the Pareto frontier among existing samples. To account for possible partition errors due to limited samples and model mismatch, we leverage Monte Carlo Tree Search (MCTS) to exploit promising regions while exploring suboptimal regions that may turn out to contain good solutions later. Theoretically, we prove the efficacy of learning space partitioning via LaMOO under certain assumptions. Empirically, on the HyperVolume (HV) benchmark, a popular MOO metric, LaMOO substantially outperforms strong baselines on multiple real-world MOO tasks, by up to 225% in sample efficiency for neural architecture search on Nasbench201, and up to 10% for molecular design.
On Lottery Tickets and Minimal Task Representations in Deep Reinforcement Learning
Authors: Robert Tjarko Lange, Henning Sprekeler Marc Vischer
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: The lottery ticket hypothesis questions the role of overparameterization in supervised deep learning. But how is the performance of winning lottery tickets affected by the distributional shift inherent to reinforcement learning problems? In this work, we address this question by comparing sparse agents who have to address the non-stationarity of the exploration-exploitation problem with supervised agents trained to imitate an expert. We show that feed-forward networks trained with behavioural cloning compared to reinforcement learning can be pruned to higher levels of sparsity without performance degradation. This suggests that in order to solve the RL-specific distributional shift agents require more degrees of freedom. Using a set of carefully designed baseline conditions, we find that the majority of the lottery ticket effect in both learning paradigms can be attributed to the identified mask rather than the weight initialization. The input layer mask selectively prunes entire input dimensions that turn out to be irrelevant for the task at hand. At a moderate level of sparsity the mask identified by iterative magnitude pruning yields minimal task-relevant representations, i.e., an interpretable inductive bias. Finally, we propose a simple initialization rescaling which promotes the robust identification of sparse task representations in low-dimensional control tasks.
Ancestral protein sequence reconstruction using a tree-structured Ornstein-Uhlenbeck variational autoencoder
Authors: Ola Rønning, Ahmad Salim Al-Sibahi, Jotun Hein, Douglas Theobald, Thomas Hamelryck Lys Sanz Moreta
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: We introduce a deep generative model for representation learning of biological sequences that, unlike existing models, explicitly represents the evolutionary process. The model makes use of a tree-structured Ornstein-Uhlenbeck process, obtained from a given phylogenetic tree, as an informative prior for a variational autoencoder. We show the model performs well on the task of ancestral sequence reconstruction of single protein families. Our results and ablation studies indicate that the explicit representation of evolution using a suitable tree-structured prior has the potential to improve representation learning of biological sequences considerably. Finally, we briefly discuss extensions of the model to genomic-scale data sets and the case of a latent phylogenetic tree.
Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design
Authors: Rocío Mercado, Connor W. Coley Wenhao Gao
Published in: International Conference on Learning Representations 2022 (Main Conference Track), 2022

Abstract: Molecular design and synthesis planning are two critical steps in the process of molecular discovery that we propose to formulate as a single shared task of conditional synthetic pathway generation. We report an amortized approach to generate synthetic pathways as a Markov decision process conditioned on a target molecular embedding. This approach allows us to conduct synthesis planning in a bottom-up manner and design synthesizable molecules by decoding from optimized conditional codes, demonstrating the potential to solve both problems of design and synthesis simultaneously. The approach leverages neural networks to probabilistically model the synthetic trees, one reaction step at a time, according to reactivity rules encoded in a discrete action space of reaction templates. We train these networks on hundreds of thousands of artificial pathways generated from a pool of purchasable compounds and a list of expert-curated templates. We validate our method with (a) the recovery of molecules using conditional generation, (b) the identification of synthesizable structural analogs, and (c) the optimization of molecular structures given oracle functions relevant to bioactivity and drug discovery.