nils-herrmann/clean_scirepeval huggingface dataset:
Neural Hybrid Automata: Learning Dynamics With Multiple Modes and Stochastic Transitions
Authors: Michael Poli, Stefano Massaroli, Luca Scimeca, Sanghyuk Chun, Seong Joon Oh, Atsushi Yamashita, Hajime Asama, Jinkyoo Park, Animesh Garg

Effective control and prediction of dynamical systems require appropriate handling of continuous-time and discrete, event-triggered processes. Stochastic hybrid systems (SHSs), common across engineering domains, provide a formalism for dynamical systems subject to discrete, possibly stochastic, state jumps and multi-modal continuous-time flows. Despite the versatility and importance of SHSs across applications, a general procedure for the explicit learning of both discrete events and multi-mode continuous dynamics remains an open problem. This work introduces Neural Hybrid Automata (NHAs), a recipe for learning SHS dynamics without a priori knowledge on the number, mode parameters, and inter-modal transition dynamics. NHAs provide a systematic inference method based on normalizing flows, neural differential equations, and self-supervision. We showcase NHAs on several tasks, including mode recovery and flow learning in systems with stochastic transitions, and end-to-end learning of hierarchical robot controllers.
Label Noise SGD Provably Prefers Flat Global Minimizers
Authors: Alex Damian, Tengyu Ma, Jason D. Lee

In overparametrized models, the noise in stochastic gradient descent (SGD) implicitly regularizes the optimization trajectory and determines which local minimum SGD converges to. Motivated by empirical studies that demonstrate that training with noisy labels improves generalization, we study the implicit regularization effect of SGD with label noise. We show that SGD with label noise converges to a stationary point of a regularized loss $L(\theta) +\lambda R(\theta)$, where $L(\theta)$ is the training loss, $\lambda$ is an effective regularization parameter depending on the step size, strength of the label noise, and the batch size, and $R(\theta)$ is an explicit regularizer that penalizes sharp minimizers. Our analysis uncovers an additional regularization effect of large learning rates beyond the linear scaling rule that penalizes large eigenvalues of the Hessian more than small ones. We also prove extensions to classification with general loss functions, significantly strengthening the prior work of Blanc et al. to global convergence and large learning rates and of HaoChen et al. to general models.
A Faster Decentralized Algorithm for Nonconvex Minimax Problems
Authors: Wenhan Xian, Feihu Huang, Yanfu Zhang, Heng Huang

In this paper, we study the nonconvex-strongly-concave minimax optimization problem on decentralized setting. The minimax problems are attracting increasing attentions because of their popular practical applications such as policy evaluation and adversarial training. As training data become larger, distributed training has been broadly adopted in machine learning tasks. Recent research works show that the decentralized distributed data-parallel training techniques are specially promising, because they can achieve the efficient communications and avoid the bottleneck problem on the central node or the latency of low bandwidth network. However, the decentralized minimax problems were seldom studied in literature and the existing methods suffer from very high gradient complexity. To address this challenge, we propose a new faster decentralized algorithm, named as DM-HSGD, for nonconvex minimax problems by using the variance reduced technique of hybrid stochastic gradient descent. We prove that our DM-HSGD algorithm achieves stochastic first-order oracle (SFO) complexity of $O(\kappa^3 \epsilon^{-3})$ for decentralized stochastic nonconvex-strongly-concave problem to search an $\epsilon$-stationary point, which improves the exiting best theoretical results. Moreover, we also prove that our algorithm achieves linear speedup with respect to the number of workers. Our experiments on decentralized settings show the superior performance of our new algorithm.
Learning interaction rules from multi-animal trajectories via augmented behavioral models
Authors: Keisuke Fujii, Naoya Takeishi, Kazushi Tsutsui, Emyo Fujioka, Nozomi Nishiumi, Ryooya Tanaka, Mika Fukushiro, Kaoru Ide, Hiroyoshi Kohno, Ken Yoda, Susumu Takahashi, Shizuko Hiryu, Yoshinobu Kawahara

Extracting the interaction rules of biological agents from movement sequences pose challenges in various domains. Granger causality is a practical framework for analyzing the interactions from observed time-series data; however, this framework ignores the structures and assumptions of the generative process in animal behaviors, which may lead to interpretational problems and sometimes erroneous assessments of causality. In this paper, we propose a new framework for learning Granger causality from multi-animal trajectories via augmented theory-based behavioral models with interpretable data-driven models. We adopt an approach for augmenting incomplete multi-agent behavioral models described by time-varying dynamical systems with neural networks. For efficient and interpretable learning, our model leverages theory-based architectures separating navigation and motion processes, and the theory-guided regularization for reliable behavioral modeling. This can provide interpretable signs of Granger-causal effects over time, i.e., when specific others cause the approach or separation. In experiments using synthetic datasets, our method achieved better performance than various baselines. We then analyzed multi-animal datasets of mice, flies, birds, and bats, which verified our method and obtained novel biological insights.
Understanding How Encoder-Decoder Architectures Attend
Authors: Kyle Aitken, Vinay Venkatesh Ramasesh, Yuan Cao, Niru Maheswaranathan

Encoder-decoder networks with attention have proven to be a powerful way to solve many sequence-to-sequence tasks. In these networks, attention aligns encoder and decoder states and is often used for visualizing network behavior. However, the mechanisms used by networks to generate appropriate attention matrices are still mysterious. Moreover, how these mechanisms vary depending on the particular architecture used for the encoder and decoder (recurrent, feed-forward, etc.) are also not well understood. In this work, we investigate how encoder-decoder networks solve different sequence-to-sequence tasks. We introduce a way of decomposing hidden states over a sequence into temporal (independent of input) and input-driven (independent of sequence position) components. This reveals how attention matrices are formed: depending on the task requirements, networks rely more heavily on either the temporal or input-driven components. These findings hold across both recurrent and feed-forward architectures despite their differences in forming the temporal components. Overall, our results provide new insight into the inner workings of attention-based encoder-decoder networks.
Piper: Multidimensional Planner for DNN Parallelization
Authors: Jakub Tarnawski, Deepak Narayanan, Amar Phanishayee

The rapid increase in sizes of state-of-the-art DNN models, and consequently the increase in the compute and memory requirements of model training, has led to the development of many execution schemes such as data parallelism, pipeline model parallelism, tensor (intra-layer) model parallelism, and various memory-saving optimizations. However, no prior work has tackled the highly complex problem of optimally partitioning the DNN computation graph across many accelerators while combining all these parallelism modes and optimizations.

In this work, we introduce Piper, an efficient optimization algorithm for this problem that is based on a two-level dynamic programming approach. Our two-level approach is driven by the insight that being given tensor-parallelization techniques for individual layers (e.g., Megatron-LM's splits for transformer layers) significantly reduces the search space and makes the global problem tractable, compared to considering tensor-parallel configurations for the entire DNN operator graph.
Learning Compact Representations of Neural Networks using DiscriminAtive Masking (DAM)
Authors: Jie Bu, Arka Daw, M. Maruf, Anuj Karpatne

A central goal in deep learning is to learn  compact representations of features at every layer of a neural network, which is useful for both unsupervised representation learning  and structured network pruning. While there is a growing body of work in structured pruning, current state-of-the-art methods  suffer from two key limitations: (i) instability during training, and (ii) need for an additional step of fine-tuning, which is resource-intensive. At the core of these limitations is the lack of a systematic approach that jointly prunes and refines weights during training in a single stage, and does not require any fine-tuning upon convergence to achieve state-of-the-art performance. We present a novel single-stage structured pruning method termed DiscriminAtive Masking (DAM). The key intuition behind DAM is to discriminatively prefer some of the neurons to be refined during the training process, while gradually masking out other neurons. 
We show that our proposed DAM approach has remarkably good performance over a diverse range of applications in representation learning and structured pruning, including dimensionality reduction, recommendation system, graph representation learning, and structured pruning for image classification. We also theoretically show that the learning objective of DAM is directly related to minimizing the L_0 norm of the masking layer. All of our codes and datasets are available https://github.com/jayroxis/dam-pytorch.
Adversarial Robustness of Streaming Algorithms through Importance Sampling
Authors: Vladimir Braverman, Avinatan Hassidim, Yossi Matias, Mariano Schain, Sandeep Silwal, Samson Zhou

Robustness against adversarial attacks has recently been at the forefront of algorithmic design for machine learning tasks. In the adversarial streaming model, an adversary gives an algorithm a sequence of adaptively chosen updates $u_1,\ldots,u_n$ as a data stream. The goal of the algorithm is to compute or approximate some predetermined function for every prefix of the adversarial stream, but the adversary may generate future updates based on previous outputs of the algorithm. In particular, the adversary may gradually learn the random bits internally used by an algorithm to manipulate dependencies in the input. This is especially problematic as many important problems in the streaming model require randomized algorithms, as they are known to not admit any deterministic algorithms that use sublinear space. In this paper, we introduce adversarially robust streaming algorithms for central machine learning and algorithmic tasks, such as regression and clustering, as well as their more general counterparts, subspace embedding, low-rank approximation, and coreset construction. For regression and other numerical linear algebra related tasks, we consider the row arrival streaming model. Our results are based on a simple, but powerful, observation that many importance sampling-based algorithms give rise to adversarial robustness which is in contrast to sketching based algorithms, which are very prevalent in the streaming literature but suffer from adversarial attacks. In addition, we show that the well-known merge and reduce paradigm in streaming is adversarially robust. Since the merge and reduce paradigm allows coreset constructions in the streaming setting, we thus obtain robust algorithms for $k$-means, $k$-median, $k$-center, Bregman clustering, projective clustering, principal component analysis (PCA) and non-negative matrix factorization. To the best of our knowledge, these are the first adversarially robust results for these problems yet require no new algorithmic implementations. Finally, we empirically confirm the robustness of our algorithms on various adversarial attacks and demonstrate that by contrast, some common existing algorithms are not robust.
Reinforced Few-Shot Acquisition Function Learning for Bayesian Optimization
Authors: Bing-Jing Hsieh, Ping-Chun Hsieh, Xi Liu

Bayesian optimization (BO) conventionally relies on handcrafted acquisition functions (AFs) to sequentially determine the sample points. However, it has been widely observed in practice that the best-performing AF in terms of regret can vary significantly under different types of black-box functions. It has remained a challenge to design one AF that can attain the best performance over a wide variety of black-box functions. This paper aims to attack this challenge through the perspective of reinforced few-shot AF learning (FSAF). Specifically, we first connect the notion of AFs with Q-functions and view a deep Q-network (DQN) as a surrogate differentiable AF. While it serves as a natural idea to combine DQN and an existing few-shot learning method, we identify that such a direct combination does not perform well due to severe overfitting, which is particularly critical in BO due to the need of a versatile sampling policy. To address this, we present a Bayesian variant of DQN with the following three features: (i) It learns a distribution of Q-networks as AFs based on the Kullback-Leibler regularization framework. This inherently provides the uncertainty required in sampling for BO and mitigates overfitting. (ii) For the prior of the Bayesian DQN, we propose to use a demo policy induced by an off-the-shelf AF for better training stability. (iii) On the meta-level, we leverage the meta-loss of Bayesian model-agnostic meta-learning, which serves as a natural companion to the proposed FSAF. Moreover, with the proper design of the Q-networks, FSAF is general-purpose in that it is agnostic to the dimension and the cardinality of the input domain. Through extensive experiments, we demonstrate that the FSAF achieves comparable or better regrets than the state-of-the-art benchmarks on a wide variety of synthetic and real-world test functions.
Introspective Distillation for Robust Question Answering
Authors: Yulei Niu, Hanwang Zhang

Question answering (QA) models are well-known to exploit data bias, e.g., the language prior in visual QA and the position bias in reading comprehension. Recent debiasing methods achieve good out-of-distribution (OOD) generalizability with a considerable sacrifice of the in-distribution (ID) performance. Therefore, they are only applicable in domains where the test distribution is known in advance. In this paper, we present a novel debiasing method called Introspective Distillation (IntroD) to make the best of both worlds for QA. Our key technical contribution is to blend the inductive bias of OOD and ID by introspecting whether a training sample fits in the factual ID world or the counterfactual OOD one. Experiments on visual QA datasets VQA v2, VQA-CP, and reading comprehension dataset SQuAD demonstrate that our proposed IntroD maintains the competitive OOD performance compared to other debiasing methods, while sacrificing little or even achieving better ID performance compared to the non-debiasing ones.
Functionally Regionalized Knowledge Transfer for Low-resource Drug Discovery
Authors: Huaxiu Yao, Ying Wei, Long-Kai Huang, Ding Xue, Junzhou Huang, Zhenhui Li

More recently, there has been a surge of interest in employing machine learning approaches to expedite the drug discovery process where virtual screening for hit discovery and ADMET prediction for lead optimization play essential roles. One of the main obstacles to the wide success of machine learning approaches in these two tasks is that the number of compounds labeled with activities or ADMET properties is too small to build an effective predictive model. This paper seeks to remedy the problem by transferring the knowledge from previous assays, namely in-vivo experiments, by different laboratories and against various target proteins. To accommodate these wildly different assays and capture the similarity between assays, we propose a functional rationalized meta-learning algorithm FRML for such knowledge transfer. FRML constructs the predictive model with layers of neural sub-networks or so-called functional regions. Building on this, FRML shares an initialization for the weights of the predictive model across all assays, while customizes it to each assay with a region localization network choosing the pertinent regions. The compositionality of the model improves the capacity of generalization to various and even out-of-distribution tasks. Empirical results on both virtual screening and ADMET prediction validate the superiority of FRML over state-of-the-art baselines powered with interpretability in assay relationship.
Deconvolutional Networks on Graph Data
Authors: Jia Li, Jiajin Li, Yang Liu, Jianwei Yu, Yueting Li, Hong Cheng

In this paper, we consider an inverse problem in graph learning domain -- "given the graph representations smoothed by Graph Convolutional Network (GCN), how can we reconstruct the input graph signal?" We propose Graph Deconvolutional Network (GDN) and motivate the design of GDN via a combination of inverse filters in spectral domain and de-noising layers in wavelet domain, as the inverse operation results in a high frequency amplifier and may amplify the noise. We demonstrate the effectiveness of the proposed method on several tasks including graph feature imputation and graph structure generation.
Variance-Aware Off-Policy Evaluation with Linear Function Approximation
Authors: Yifei Min, Tianhao Wang, Dongruo Zhou, Quanquan Gu

We study the off-policy evaluation (OPE) problem in reinforcement learning with linear function approximation, which aims to estimate the value function of a target policy based on the offline data collected by a behavior policy. We propose to incorporate the variance information of the value function to improve the sample efficiency of OPE. More specifically, for time-inhomogeneous episodic linear Markov decision processes (MDPs), we propose an algorithm, \texttt{VA-OPE}, which uses the estimated variance of the value function to reweight the Bellman residual in Fitted Q-Iteration. We show that our algorithm achieves a tighter error bound than the best-known result. We also provide a fine-grained characterization of the distribution shift between the behavior policy and the target policy. Extensive numerical experiments corroborate our theory.
A Framework to Learn with Interpretation
Authors: Jayneel Parekh, Pavlo Mozharovskyi, Florence d'Alché-Buc

To tackle interpretability in deep learning, we present a novel framework to jointly learn a predictive model and its associated interpretation model. The interpreter provides both local and global interpretability about the predictive model in terms of human-understandable high level attribute functions, with minimal loss of accuracy. This is achieved by a dedicated architecture and well chosen regularization penalties. We seek for a small-size dictionary of high level attribute functions that take as inputs the outputs of selected hidden layers and whose outputs feed a linear classifier. We impose strong conciseness on the activation of attributes with an entropy-based criterion while enforcing fidelity to both inputs and outputs of the predictive model. A detailed pipeline to visualize the learnt features is also developed. Moreover, besides generating interpretable models by design, our approach can be specialized to provide post-hoc interpretations for a pre-trained neural network. We validate our approach against several state-of-the-art methods on multiple datasets and show its efficacy on both kinds of tasks.
Towards Understanding Why Lookahead Generalizes Better Than SGD and Beyond
Authors: Pan Zhou, Hanshu YAN, Xiaotong Yuan, Jiashi Feng, Shuicheng Yan

To train networks, lookahead algorithm~\cite{zhang2019lookahead} updates its fast weights $k$ times via  an  inner-loop   optimizer before updating its slow weights once by using the latest  fast weights. Any optimizer, e.g. SGD,  can serve as the inner-loop optimizer, and the derived lookahead  generally enjoys remarkable test performance improvement over the vanilla optimizer.  But theoretical understandings on the test performance improvement   of lookahead remain absent yet. To solve this issue, we theoretically justify  the advantages of lookahead  in terms of the excess risk error which measures the test performance. Specifically, we prove that lookahead using  SGD as its inner-loop optimizer can better balance the optimization error and generalization error to achieve smaller excess risk error than vanilla SGD  on (strongly) convex problems and nonconvex problems with Polyak-{\L}ojasiewicz condition which has been observed/proved in neural networks.   Moreover,  we show the stagewise optimization strategy~\cite{barshan2015stage} which decays learning rate several times during training can also benefit lookahead in  improving  its optimization and generalization errors on strongly convex problems. Finally, we propose a  stagewise locally-regularized lookahead (SLRLA) algorithm which sums up the vanilla objective and a local regularizer to minimize at each stage and  provably enjoys optimization and generalization improvement  over the conventional (stagewise) lookahead.    Experimental results on   CIFAR10/100 and ImageNet  testify its  advantages. Codes is available at  \url{https://github.com/sail-sg/SLRLA-optimizer}.
Memory-Efficient Approximation Algorithms for Max-k-Cut and Correlation Clustering
Authors: Nimita Rajendra Shinde, Vishnu Narayanan, James Saunderson

Max-k-Cut and correlation clustering are fundamental graph partitioning problems. For a graph $G=(V,E)$ with $n$ vertices, the methods with the best approximation guarantees for Max-k-Cut and the Max-Agree variant of correlation clustering involve solving SDPs with $\mathcal{O}(n^2)$ constraints and variables. Large-scale instances of SDPs, thus, present a memory bottleneck. In this paper, we develop simple polynomial-time Gaussian sampling-based algorithms for these two problems that use $\mathcal{O}(n+|E|)$ memory and nearly achieve the best existing approximation guarantees. For dense graphs arriving in a stream, we eliminate the dependence on $|E|$ in the storage complexity at the cost of a slightly worse approximation ratio by combining our approach with sparsification.
Leveraging the Inductive Bias of Large Language Models for Abstract Textual Reasoning
Authors: Christopher Michael Rytting, David Wingate

Large natural language models (LMs) (such as GPT-3 or T5) demonstrate impressive abilities across a range of general NLP tasks. Here, we show that the knowledge embedded in such models provides a useful inductive bias, not just on traditional NLP tasks, but also in the nontraditional task of training a symbolic reasoning engine. We observe that these engines learn quickly and generalize in a natural way that reflects human intuition. For example, training such a system to model block-stacking might naturally generalize to stacking other types of objects because of structure in the real world that has been partially captured by the language describing it. We study several abstract textual reasoning tasks, such as object manipulation and navigation, and demonstrate multiple types of generalization to novel scenarios and the symbols that comprise them. We also demonstrate the surprising utility of $\textit{compositional learning}$, where a learner dedicated to mastering a complicated task gains an advantage by training on relevant simpler tasks instead of jumping straight to the complicated task.