ICML 2020 论文列表

We present Natural Gradient Boosting (NGBoost), an algorithm for generic probabilistic prediction via gradient boosting. Typical regression models return a point estimate, conditional on covariates, but probabilistic regression models output a full probability distribution over the outcome space, conditional on the covariates. This allows for predictive uncertainty estimation - crucial in applications like healthcare and weather forecasting. NGBoost generalizes gradient boosting to probabilistic regression by treating the parameters of the conditional distribution as targets for a multiparameter boosting algorithm. Furthermore, we show how the Natural Gradient is required to correct the training dynamics of our multiparameter boosting approach. NGBoost can be used with any base learner, any family of distributions with continuous parameters, and any scoring rule. NGBoost matches or exceeds the performance of existing methods for probabilistic prediction while offering additional benefits in flexibility, scalability, and usability. An open-source implementation is available at github.com/stanfordmlgroup/ngboost.

Machine learning (ML) systems often encounter Out-of-Distribution (OoD) errors when dealing with testing data coming from a distribution different from training data. It becomes important for ML systems in critical applications to accurately quantify its predictive uncertainty and screen out these anomalous inputs. However, existing OoD detection approaches are prone to errors and even sometimes assign higher likelihoods to OoD samples. Unlike standard learning tasks, there is currently no well established guiding principle for designing OoD detection architectures that can accurately quantify uncertainty. To address these problems, we first seek to identify guiding principles for designing uncertainty-aware architectures, by proposing Neural Architecture Distribution Search (NADS). NADS searches for a distribution of architectures that perform well on a given task, allowing us to identify common building blocks among all uncertainty-aware architectures. With this formulation, we are able to optimize a stochastic OoD detection objective and construct an ensemble of models to perform OoD detection. We perform multiple OoD detection experiments and observe that our NADS performs favorably, with up to 57% improvement in accuracy compared to state-of-the-art methods among 15 different testing configurations.

Consider N cooperative but non-communicating players where each plays one out of M arms for T turns. Players have different utilities for each arm, representable as an NxM matrix. These utilities are unknown to the players. In each turn players receive noisy observations of their utility for their selected arm. However, if any other players selected the same arm that turn, they will all receive zero utility due to the conflict. No other communication or coordination between the players is possible. Our goal is to design a distributed algorithm that learns the matching between players and arms that achieves max-min fairness while minimizing the regret. We present an algorithm and prove that it is regret optimal up to a \log\log T factor. This is the first max-min fairness multi-player bandit algorithm with (near) order optimal regret.

In the transfer learning problem, the target and the source data domains are typically known. In this article, we study a new paradigm called mutual transfer learning where among many heterogeneous data domains, every data domain could potentially be the target of interest, and it could also be a useful source to help the learning in other data domains. However, it is important to note that given a target not every data domain can be a successful source; only data sets that are similar enough to be thought as from the same population can be useful sources for each other. Under this mutual learnability assumption, a confidence distribution fusion approach is proposed to recover the mutual learnability relation in the transfer learning regime. Our proposed method achieves the same oracle statistical inferential accuracy as if the true learnability structure were known. It can be implemented in an efficient parallel fashion to deal with large-scale data. Simulated and real examples are analyzed to illustrate the usefulness of the proposed method.

Efficient and interpretable spatial analysis is crucial in many fields such as geology, sports, and climate science. Tensor latent factor models can describe higher-order correlations for spatial data. However, they are computationally expensive to train and are sensitive to initialization, leading to spatially incoherent, uninterpretable results. We develop a novel Multiresolution Tensor Learning (MRTL) algorithm for efficiently learning interpretable spatial patterns. MRTL initializes the latent factors from an approximate full-rank tensor model for improved interpretability and progressively learns from a coarse resolution to the fine resolution to reduce computation. We also prove the theoretical convergence and computational complexity of MRTL. When applied to two real-world datasets, MRTL demonstrates 4 5x speedup compared to a fixed resolution approach while yielding accurate and interpretable latent factors.

We study multinomial logit bandit with limited adaptivity, where the algorithms change their exploration actions as infrequently as possible when achieving almost optimal minimax regret. We propose two measures of adaptivity: the assortment switching cost and the more fine-grained item switching cost. We present an anytime algorithm (AT-DUCB) with $O(N \log T)$ assortment switches, almost matching the lower bound $\Omega(\frac{N \log T}{ \log \log T})$. In the fixed-horizon setting, our algorithm FH-DUCB incurs $O(N \log \log T)$ assortment switches, matching the asymptotic lower bound. We also present the ESUCB algorithm with item switching cost $O(N \log^2 T)$.

Deep generative models rely on their inductive bias to facilitate generalization, especially for problems with high dimensional data, like images. However, empirical studies have shown that variational autoencoders (VAE) and generative adversarial networks (GAN) lack the generalization ability that occurs naturally in human perception. For example, humans can visualize a woman smiling after only seeing a smiling man. On the contrary, the standard conditional VAE (cVAE) is unable to generate unseen attribute combinations. To this end, we extend cVAE by introducing a multilinear latent conditioning framework that captures the multiplicative interactions between the attributes. We implement two variants of our model and demonstrate their efficacy on MNIST, Fashion-MNIST and CelebA. Altogether, we design a novel conditioning framework that can be used with any architecture to synthesize unseen attribute combinations.

We introduce a novel approach to endowing neural networks with emergent, long-term, large-scale memory. Distinct from strategies that connect neural networks to external memory banks via intricately crafted controllers and hand-designed attentional mechanisms, our memory is internal, distributed, co-located alongside computation, and implicitly addressed, while being drastically simpler than prior efforts. Architecting networks with multigrid structure and connectivity, while distributing memory cells alongside computation throughout this topology, we observe the emergence of coherent memory subsystems. Our hierarchical spatial organization, parameterized convolutionally, permits efficient instantiation of large-capacity memories, while multigrid topology provides short internal routing pathways, allowing convolutional networks to efficiently approximate the behavior of fully connected networks. Such networks have an implicit capacity for internal attention; augmented with memory, they learn to read and write specific memory locations in a dynamic data-dependent manner. We demonstrate these capabilities on exploration and mapping tasks, where our network is able to self-organize and retain long-term memory for trajectories of thousands of time steps. On tasks decoupled from any notion of spatial geometry: sorting, associative recall, and question answering, our design functions as a truly generic memory and yields excellent results.

We propose new multi-input shape constraints across four intuitive categories: complements, diminishers, dominance, and unimodality constraints. We show these shape constraints can be checked and even enforced when training machine-learned models for linear models, generalized additive models, and the nonlinear function class of multi-layer lattice models. Real-world experiments illustrate how the different shape constraints can be used to increase explainability and improve regularization, especially for non-IID train-test distribution shift.

The field of tropical algebra is closely linked with the domain of neural networks with piecewise linear activations, since their output can be described via tropical polynomials in the max-plus semiring. In this work, we attempt to make use of methods stemming from a form of approximate division of such polynomials, which relies on the approximation of their Newton Polytopes, in order to minimize networks trained for multiclass classification problems. We make theoretical contributions in this domain, by proposing and analyzing methods which seek to reduce the size of such networks. In addition, we make experimental evaluations on the MNIST and Fashion-MNIST datasets, with our results demonstrating a significant reduction in network size, while retaining adequate performance.

Multi-step greedy policies have been extensively used in model-based reinforcement learning (RL), both when a model of the environment is available (e.g., in the game of Go) and when it is learned. In this paper, we explore their benefits in model-free RL, when employed using multi-step dynamic programming algorithms: $\kappa$-Policy Iteration ($\kappa$-PI) and $\kappa$-Value Iteration ($\kappa$-VI). These methods iteratively compute the next policy ($\kappa$-PI) and value function ($\kappa$-VI) by solving a surrogate decision problem with a shaped reward and a smaller discount factor. We derive model-free RL algorithms based on $\kappa$-PI and $\kappa$-VI in which the surrogate problem can be solved by any discrete or continuous action RL method, such as DQN and TRPO. We identify the importance of a hyper-parameter that controls the extent to which the surrogate problem is solved and suggest a way to set this parameter. When evaluated on a range of Atari and MuJoCo benchmark tasks, our results indicate that for the right range of $\kappa$, our algorithms outperform DQN and TRPO. This shows that our multi-step greedy algorithms are general enough to be applied over any existing RL algorithm and can significantly improve its performance.

This paper studies an entropy-based multi-objective Bayesian optimization (MBO). Existing entropy-based MBO methods need complicated approximations to evaluate entropy or employ over-simplification that ignores trade-off among objectives. We propose a novel entropy-based MBO called Pareto-frontier entropy search (PFES), which is based on the information gain of Pareto-frontier. We show that our entropy evaluation can be reduced to a closed form whose computation is quite simple while capturing the trade-off relation in Pareto-frontier. We further propose an extension for the “decoupled” setting, in which each objective function can be observed separately, and show that the PFES-based approach derives a natural extension of the original acquisition function which can also be evaluated simply. Our numerical experiments show effectiveness of PFES through several benchmark datasets, and real-word datasets from materials science.

In a standard setting of Bayesian optimization (BO), the objective function evaluation is assumed to be highly expensive. Multi-fidelity Bayesian optimization (MFBO) accelerates BO by incorporating lower fidelity observations available with a lower sampling cost. We propose a novel information-theoretic approach to MFBO, called multi-fidelity max-value entropy search (MF-MES), that enables us to obtain a more reliable evaluation of the information gain compared with existing information-based methods for MFBO. Further, we also propose a parallelization of MF-MES mainly for the asynchronous setting because queries typically occur asynchronously in MFBO due to a variety of sampling costs. We show that most of computations in our acquisition functions can be derived analytically, except for at most only two dimensional numerical integration that can be performed efficiently by simple approximations. We demonstrate effectiveness of our approach by using benchmark datasets and a real-world application to materials science data.

Multi-Task Learning (MTL) is a well established paradigm for jointly learning models for multiple correlated tasks. Often the tasks conflict, requiring trade-offs between them during optimization. In such cases, multi-objective optimization based MTL methods can be used to find one or more Pareto optimal solutions. A common requirement in MTL applications, that cannot be addressed by these methods, is to find a solution satisfying userspecified preferences with respect to task-specific losses. We advance the state-of-the-art by developing the first gradient-based multi-objective MTL algorithm to solve this problem. Our unique approach combines multiple gradient descent with carefully controlled ascent to traverse the Pareto front in a principled manner, which also makes it robust to initialization. The scalability of our algorithm enables its use in large-scale deep networks for MTL. Assuming only differentiability of the task-specific loss functions, we provide theoretical guarantees for convergence. Our experiments show that our algorithm outperforms the best competing methods on benchmark datasets.

Large-scale convolutional neural networks (CNNs) suffer from very long training times, spanning from hours to weeks, limiting the productivity and experimentation of deep learning practitioners. As networks grow in size and complexity, training time can be reduced through low-precision data representations and computations, however, in doing so the final accuracy suffers due to the problem of vanishing gradients. Existing state-of-the-art methods combat this issue by means of a mixed-precision approach utilising two different precision levels, FP32 (32-bit floating-point) and FP16/FP8 (16-/8-bit floating-point), leveraging the hardware support of recent GPU architectures for FP16 operations to obtain performance gains. This work pushes the boundary of quantised training by employing a multilevel optimisation approach that utilises multiple precisions including low-precision fixed-point representations resulting in a novel training strategy MuPPET; it combines the use of multiple number representation regimes together with a precision-switching mechanism that decides at run time the transition point between precision regimes. Overall, the proposed strategy tailors the training process to the hardware-level capabilities of the target hardware architecture and yields improvements in training time and energy efficiency compared to state-of-the-art approaches. Applying MuPPET on the training of AlexNet, ResNet18 and GoogLeNet on ImageNet (ILSVRC12) and targeting an NVIDIA Turing GPU, MuPPET achieves the same accuracy as standard full-precision training with training-time speedup of up to 1.84x and an average speedup of 1.58x across the networks.

Drug discovery aims to find novel compounds with specified chemical property profiles. In terms of generative modeling, the goal is to learn to sample molecules in the intersection of multiple property constraints. This task becomes increasingly challenging when there are many property constraints. We propose to offset this complexity by composing molecules from a vocabulary of substructures that we call molecular rationales. These rationales are identified from molecules as substructures that are likely responsible for each property of interest. We then learn to expand rationales into a full molecule using graph generative models. Our final generative model composes molecules as mixtures of multiple rationale completions, and this mixture is fine-tuned to preserve the properties of interest. We evaluate our model on various drug design tasks and demonstrate significant improvements over state-of-the-art baselines in terms of accuracy, diversity, and novelty of generated compounds.

In this paper we tackle the problem of routing multiple agents in a coordinated manner. This is a complex problem that has a wide range of applications in fleet management to achieve a common goal, such as mapping from a swarm of robots and ride sharing. Traditional methods are typically not designed for realistic environments which contain sparsely connected graphs and unknown traffic, and are often too slow in runtime to be practical. In contrast, we propose a graph neural network based model that is able to perform multi-agent routing based on learned value iteration in a sparsely connected graph with dynamically changing traffic conditions. Moreover, our learned communication module enables the agents to coordinate online and adapt to changes more effectively. We created a simulated environment to mimic realistic mapping performed by autonomous vehicles with unknown minimum edge coverage and traffic conditions; our approach significantly outperforms traditional solvers both in terms of total cost and runtime. We also show that our model trained with only two agents on graphs with a maximum of 25 nodes can easily generalize to situations with more agents and/or nodes.

Centralized training with decentralized execution has become an important paradigm in multi-agent learning. Though practical, current methods rely on restrictive assumptions to decompose the centralized value function across agents for execution. In this paper, we eliminate this restriction by proposing multi-agent determinantal Q-learning. Our method is established on Q-DPP, a novel extension of determinantal point process (DPP) to multi-agent setting. Q-DPP promotes agents to acquire diverse behavioral models; this allows a natural factorization of the joint Q-functions with no need for \emph{a priori} structural constraints on the value function or special network architectures. We demonstrate that Q-DPP generalizes major solutions including VDN, QMIX, and QTRAN on decentralizable cooperative tasks. To efficiently draw samples from Q-DPP, we develop a linear-time sampler with theoretical approximation guarantee. Our sampler also benefits exploration by coordinating agents to cover orthogonal directions in the state space during training. We evaluate our algorithm on multiple cooperative benchmarks; its effectiveness has been demonstrated when compared with the state-of-the-art.

Researches using margin based comparison loss demonstrate the effectiveness of penalizing the distance between face feature and their corresponding class centers. Despite their popularity and excellent performance, they do not explicitly encourage the generic embedding learning for an open set recognition problem. In this paper, we analyse margin based softmax loss in probability view. With this perspective, we propose two general principles: 1) monotonically decreasing and 2) margin probability penalty, for designing new margin loss functions. Unlike methods optimized with single comparison metric, we provide a new perspective to treat open set face recognition as a problem of information transmission. And the generalization capability for face embedding is gained with more clean information. An auto-encoder architecture called Linear-Auto-TS-Encoder(LATSE) is proposed to corroborate this finding. Extensive experiments on several benchmarks demonstrate that LATSE help face embedding to gain more generalization capability and it boost the single model performance with open training dataset to more than 99% on MegaFace test.