NeurIPS 2021 Papers

Primal heuristics play a crucial role in exact solvers for Mixed Integer Programming (MIP). While solvers are guaranteed to find optimal solutions given sufficient time, real-world applications typically require finding good solutions early on in the search to enable fast decision-making. While much of MIP research focuses on designing effective heuristics, the question of how to manage multiple MIP heuristics in a solver has not received equal attention. Generally, solvers follow hard-coded rules derived from empirical testing on broad sets of instances. Since the performance of heuristics is problem-dependent, using these general rules for a particular problem might not yield the best performance. In this work, we propose the first data-driven framework for scheduling heuristics in an exact MIP solver. By learning from data describing the performance of primal heuristics, we obtain a problem-specific schedule of heuristics that collectively find many solutions at minimal cost. We formalize the learning task and propose an efficient algorithm for computing such a schedule. Compared to the default settings of a state-of-the-art academic MIP solver, we are able to reduce the average primal integral by up to 49% on two classes of challenging instances.

Spatio-temporal representational learning has been widely adopted in various fields such as action recognition, video object segmentation, and action anticipation.Previous spatio-temporal representational learning approaches primarily employ ConvNets or sequential models, e.g., LSTM, to learn the intra-frame and inter-frame features. Recently, Transformer models have successfully dominated the study of natural language processing (NLP), image classification, etc. However, the pure-Transformer based spatio-temporal learning can be prohibitively costly on memory and computation to extract fine-grained features from a tiny patch. To tackle the training difficulty and enhance the spatio-temporal learning, we construct a shifted chunk Transformer with pure self-attention blocks. Leveraging the recent efficient Transformer design in NLP, this shifted chunk Transformer can learn hierarchical spatio-temporal features from a local tiny patch to a global videoclip. Our shifted self-attention can also effectively model complicated inter-frame variances. Furthermore, we build a clip encoder based on Transformer to model long-term temporal dependencies. We conduct thorough ablation studies to validate each component and hyper-parameters in our shifted chunk Transformer, and it outperforms previous state-of-the-art approaches on Kinetics-400, Kinetics-600,UCF101, and HMDB51.

The development of data-dependent heuristics and representations for biological sequences that reflect their evolutionary distance is critical for large-scale biological research. However, popular machine learning approaches, based on continuous Euclidean spaces, have struggled with the discrete combinatorial formulation of the edit distance that models evolution and the hierarchical relationship that characterises real-world datasets. We present Neural Distance Embeddings (NeuroSEED), a general framework to embed sequences in geometric vector spaces, and illustrate the effectiveness of the hyperbolic space that captures the hierarchical structure and provides an average 38% reduction in embedding RMSE against the best competing geometry. The capacity of the framework and the significance of these improvements are then demonstrated devising supervised and unsupervised NeuroSEED approaches to multiple core tasks in bioinformatics. Benchmarked with common baselines, the proposed approaches display significant accuracy and/or runtime improvements on real-world datasets. As an example for hierarchical clustering, the proposed pretrained and from-scratch methods match the quality of competing baselines with 30x and 15x runtime reduction, respectively.

While studying semantics in the brain, neuroscientists use two approaches. One is to identify areas that are correlated with semantic processing load. Another is to find areas that are predicted by the semantic representation of the stimulus words. However, most studies of syntax have focused only on identifying areas correlated with syntactic processing load. One possible reason for this discrepancy is that representing syntactic structure in an embedding space such that it can be used to model brain activity is a non-trivial computational problem. Another possible reason is that it is unclear if the low signal-to-noise ratio of neuroimaging tools such as functional Magnetic Resonance Imaging (fMRI) can allow us to reveal the correlates of complex (and perhaps subtle) syntactic representations. In this study, we propose novel multi-dimensional features that encode information about the syntactic structure of sentences. Using these features and fMRI recordings of participants reading a natural text, we model the brain representation of syntax. First, we find that our syntactic structure-based features explain additional variance in the brain activity of various parts of the language system, even after controlling for complexity metrics that capture processing load. At the same time, we see that regions well-predicted by syntactic features are distributed in the language system and are not distinguishable from those processing semantics. Our code and data will be available at https://github.com/anikethjr/brain_syntactic_representations.

Soft-argmax operation is commonly adopted in detection-based methods to localize the target position in a differentiable manner. However, training the neural network with soft-argmax makes the shape of the probability map unconstrained. Consequently, the model lacks pixel-wise supervision through the map during training, leading to performance degradation. In this work, we propose sampling-argmax, a differentiable training method that imposes implicit constraints to the shape of the probability map by minimizing the expectation of the localization error. To approximate the expectation, we introduce a continuous formulation of the output distribution and develop a differentiable sampling process. The expectation can be approximated by calculating the average error of all samples drawn from the output distribution. We show that sampling-argmax can seamlessly replace the conventional soft-argmax operation on various localization tasks. Comprehensive experiments demonstrate the effectiveness and flexibility of the proposed method. Code is available at https://github.com/Jeff-sjtu/sampling-argmax

Decomposing a scene into its shape, reflectance and illumination is a fundamental problem in computer vision and graphics. Neural approaches such as NeRF have achieved remarkable success in view synthesis, but do not explicitly perform decomposition and instead operate exclusively on radiance (the product of reflectance and illumination). Extensions to NeRF, such as NeRD, can perform decomposition but struggle to accurately recover detailed illumination, thereby significantly limiting realism. We propose a novel reflectance decomposition network that can estimate shape, BRDF, and per-image illumination given a set of object images captured under varying illumination. Our key technique is a novel illumination integration network called Neural-PIL that replaces a costly illumination integral operation in the rendering with a simple network query. In addition, we also learn deep low-dimensional priors on BRDF and illumination representations using novel smooth manifold auto-encoders. Our decompositions can result in considerably better BRDF and light estimates enabling more accurate novel view-synthesis and relighting compared to prior art. Project page: https://markboss.me/publication/2021-neural-pil/

We study the problem of reconstructing a causal graphical model from data in the presence of latent variables. The main problem of interest is recovering the causal structure over the latent variables while allowing for general, potentially nonlinear dependencies. In many practical problems, the dependence between raw observations (e.g. pixels in an image) is much less relevant than the dependence between certain high-level, latent features (e.g. concepts or objects), and this is the setting of interest. We provide conditions under which both the latent representations and the underlying latent causal model are identifiable by a reduction to a mixture oracle. These results highlight an intriguing connection between the well-studied problem of learning the order of a mixture model and the problem of learning the bipartite structure between observables and unobservables. The proof is constructive, and leads to several algorithms for explicitly reconstructing the full graphical model. We discuss efficient algorithms and provide experiments illustrating the algorithms in practice.

Transfer learning aims to leverage models pre-trained on source data to efficiently adapt to target setting, where only limited data are available for model fine-tuning. Recent works empirically demonstrate that adversarial training in the source data can improve the ability of models to transfer to new domains. However, why this happens is not known. In this paper, we provide a theoretical model to rigorously analyze how adversarial training helps transfer learning. We show that adversarial training in the source data generates provably better representations, so fine-tuning on top of this representation leads to a more accurate predictor of the target data. We further demonstrate both theoretically and empirically that semi-supervised learning in the source data can also improve transfer learning by similarly improving the representation. Moreover, performing adversarial training on top of semi-supervised learning can further improve transferability, suggesting that the two approaches have complementary benefits on representations. We support our theories with experiments on popular data sets and deep learning architectures.

Partial domain adaptation (PDA) has gained much attention due to its practical setting. The current PDA methods usually adapt the feature extractor by aligning the target and reweighted source domain distributions. In this paper, we experimentally find that the feature adaptation by the reweighted distribution alignment in some state-of-the-art PDA methods is not robust to the ``noisy'' weights of source domain data, leading to negative domain transfer on some challenging benchmarks. To tackle the challenge of negative domain transfer, we propose a novel Adversarial Reweighting (AR) approach that adversarially learns the weights of source domain data to align the source and target domain distributions, and the transferable deep recognition network is learned on the reweighted source domain data. Based on this idea, we propose a training algorithm that alternately updates the parameters of the network and optimizes the weights of source domain data. Extensive experiments show that our method achieves state-of-the-art results on the benchmarks of ImageNet-Caltech, Office-Home, VisDA-2017, and DomainNet. Ablation studies also confirm the effectiveness of our approach.

We study the problem of inferring heterogeneous treatment effects from time-to-event data. While both the related problems of (i) estimating treatment effects for binary or continuous outcomes and (ii) predicting survival outcomes have been well studied in the recent machine learning literature, their combination -- albeit of high practical relevance -- has received considerably less attention. With the ultimate goal of reliably estimating the effects of treatments on instantaneous risk and survival probabilities, we focus on the problem of learning (discrete-time) treatment-specific conditional hazard functions. We find that unique challenges arise in this context due to a variety of covariate shift issues that go beyond a mere combination of well-studied confounding and censoring biases. We theoretically analyse their effects by adapting recent generalization bounds from domain adaptation and treatment effect estimation to our setting and discuss implications for model design. We use the resulting insights to propose a novel deep learning method for treatment-specific hazard estimation based on balancing representations. We investigate performance across a range of experimental settings and empirically confirm that our method outperforms baselines by addressing covariate shifts from various sources.

To measure the difference between two probability distributions, referred to as the source and target, respectively, we exploit both the chain rule and Bayes' theorem to construct conditional transport (CT), which is constituted by both a forward component and a backward one. The forward CT is the expected cost of moving a source data point to a target one, with their joint distribution defined by the product of the source probability density function (PDF) and a source-dependent conditional distribution, which is related to the target PDF via Bayes' theorem. The backward CT is defined by reversing the direction. The CT cost can be approximated by replacing the source and target PDFs with their discrete empirical distributions supported on mini-batches, making it amenable to implicit distributions and stochastic gradient descent-based optimization. When applied to train a generative model, CT is shown to strike a good balance between mode-covering and mode-seeking behaviors and strongly resist mode collapse. On a wide variety of benchmark datasets for generative modeling, substituting the default statistical distance of an existing generative adversarial network with CT is shown to consistently improve the performance. PyTorch code is provided.

Most of the existing neural video compression methods adopt the predictive coding framework, which first generates the predicted frame and then encodes its residue with the current frame. However, as for compression ratio, predictive coding is only a sub-optimal solution as it uses simple subtraction operation to remove the redundancy across frames. In this paper, we propose a deep contextual video compression framework to enable a paradigm shift from predictive coding to conditional coding. In particular, we try to answer the following questions: how to define, use, and learn condition under a deep video compression framework. To tap the potential of conditional coding, we propose using feature domain context as condition. This enables us to leverage the high dimension context to carry rich information to both the encoder and the decoder, which helps reconstruct the high-frequency contents for higher video quality. Our framework is also extensible, in which the condition can be flexibly designed. Experiments show that our method can significantly outperform the previous state-of-the-art (SOTA) deep video compression methods. When compared with x265 using veryslow preset, we can achieve 26.0% bitrate saving for 1080P standard test videos.

We introduce a novel theoretical framework for Return On Investment (ROI) maximization in repeated decision-making. Our setting is motivated by the use case of companies that regularly receive proposals for technological innovations and want to quickly decide whether they are worth implementing. We design an algorithm for learning ROI-maximizing decision-making policies over a sequence of innovation proposals. Our algorithm provably converges to an optimal policy in class $\Pi$ at a rate of order $\min\big\{1/(N\Delta^2),N^{-1/3}\}$, where $N$ is the number of innovations and $\Delta$ is the suboptimality gap in $\Pi$. A significant hurdle of our formulation, which sets it aside from other online learning problems such as bandits, is that running a policy does not provide an unbiased estimate of its performance.

In TD-learning, off-policy sampling is known to be more practical than on-policy sampling, and by decoupling learning from data collection, it enables data reuse. It is known that policy evaluation has the interpretation of solving a generalized Bellman equation. In this paper, we derive finite-sample bounds for any general off-policy TD-like stochastic approximation algorithm that solves for the fixed-point of this generalized Bellman operator. Our key step is to show that the generalized Bellman operator is simultaneously a contraction mapping with respect to a weighted $\ell_p$-norm for each $p$ in $[1,\infty)$, with a common contraction factor. Off-policy TD-learning is known to suffer from high variance due to the product of importance sampling ratios. A number of algorithms (e.g. $Q^\pi(\lambda)$, Tree-Backup$(\lambda)$, Retrace$(\lambda)$, and $Q$-trace) have been proposed in the literature to address this issue. Our results immediately imply finite-sample bounds of these algorithms. In particular, we provide first-known finite-sample guarantees for $Q^\pi(\lambda)$, Tree-Backup$(\lambda)$, and Retrace$(\lambda)$, and improve the best known bounds of $Q$-trace in \citep{chen2021finite}. Moreover, we show the bias-variance trade-offs in each of these algorithms.

Learning the distribution of future trajectories conditioned on the past is a crucial problem for understanding multi-agent systems. This is challenging because humans make decisions based on complex social relations and personal intents, resulting in highly complex uncertainties over trajectories. To address this problem, we propose a conditional deep generative model that combines advances in graph neural networks. The prior and recognition model encodes two types of latent codes for each agent: an inter-agent latent code to represent social relations and an intra-agent latent code to represent agent intentions. The decoder is carefully devised to leverage the codes in a disentangled way to predict multi-modal future trajectory distribution. Specifically, a graph attention network built upon inter-agent latent code is used to learn continuous pair-wise relations, and an agent's motion is controlled by its latent intents and its observations of all other agents. Through experiments on both synthetic and real-world datasets, we show that our model outperforms previous work in multiple performance metrics. We also show that our model generates realistic multi-modal trajectories.

The striking fractal geometry of strange attractors underscores the generative nature of chaos: like probability distributions, chaotic systems can be repeatedly measured to produce arbitrarily-detailed information about the underlying attractor. Chaotic systems thus pose a unique challenge to modern statistical learning techniques, while retaining quantifiable mathematical properties that make them controllable and interpretable as benchmarks. Here, we present a growing database currently comprising 131 known chaotic dynamical systems, each paired with corresponding precomputed multivariate and univariate time series. Our dataset has comparable scale to existing static time series databases; however, our systems can be re-integrated to produce additional datasets of arbitrary length and granularity. Our dataset is annotated with known mathematical properties of each system, and we perform feature analysis to broadly categorize the diverse dynamics present across our dataset. Chaotic systems inherently challenge forecasting models, and across extensive benchmarks we correlate forecasting performance with the degree of chaos present. We also exploit the unique generative properties of our dataset in several proof-of-concept experiments: surrogate transfer learning to improve time series classification, importance sampling to accelerate model training, and benchmarking symbolic regression algorithms.

Estimating out-of-distribution (OOD) uncertainty is a major challenge for safely deploying machine learning models in the open-world environment. Improved methods for OOD detection in multi-class classification have emerged, while OOD detection methods for multi-label classification remain underexplored and use rudimentary techniques. We propose JointEnergy, a simple and effective method, which estimates the OOD indicator scores by aggregating label-wise energy scores from multiple labels. We show that JointEnergy can be mathematically interpreted from a joint likelihood perspective. Our results show consistent improvement over previous methods that are based on the maximum-valued scores, which fail to capture joint information from multiple labels. We demonstrate the effectiveness of our method on three common multi-label classification benchmarks, including MS-COCO, PASCAL-VOC, and NUS-WIDE. We show that JointEnergy can reduce the FPR95 by up to 10.05% compared to the previous best baseline, establishing state-of-the-art performance.

Factor analysis methods have been widely used in neuroimaging to transfer high dimensional imaging data into low dimensional, ideally interpretable representations. However, most of these methods overlook the highly nonlinear and complex temporal dynamics of neural processes when factorizing their imaging data. In this paper, we present deep Markov factor analysis (DMFA), a generative model that employs Markov property in a chain of low dimensional temporal embeddings together with spatial inductive assumptions, all related through neural networks, to capture temporal dynamics in functional magnetic resonance imaging (fMRI) data, and tackle their high spatial dimensionality, respectively. Augmented with a discrete latent, DMFA is able to cluster fMRI data in its low dimensional temporal embedding with regard to subject and cognitive state variability, therefore, enables validation of a variety of fMRI-driven neuroscientific hypotheses. Experimental results on both synthetic and real fMRI data demonstrate the capacity of DMFA in revealing interpretable clusters and capturing nonlinear temporal dependencies in these high dimensional imaging data.

Graph Neural Networks (GNNs) have achieved remarkable performance in the task of semi-supervised node classification. However, most existing GNN models require sufficient labeled data for effective network training. Their performance can be seriously degraded when labels are extremely limited. To address this issue, we propose a new framework termed Contrastive Graph Poisson Networks (CGPN) for node classification under extremely limited labeled data. Specifically, our CGPN derives from variational inference; integrates a newly designed Graph Poisson Network (GPN) to effectively propagate the limited labels to the entire graph and a normal GNN, such as Graph Attention Network, that flexibly guides the propagation of GPN; applies a contrastive objective to further exploit the supervision information from the learning process of GPN and GNN models. Essentially, our CGPN can enhance the learning performance of GNNs under extremely limited labels by contrastively propagating the limited labels to the entire graph. We conducted extensive experiments on different types of datasets to demonstrate the superiority of CGPN.