ICLR 2022 论文列表

Recent advancements in deep learning-based modeling of molecules promise to accelerate in silico drug discovery. A plethora of generative models is available, building molecules either atom-by-atom and bond-by-bond or fragment-by-fragment. However, many drug discovery projects require a fixed scaffold to be present in the generated molecule, and incorporating that constraint has only recently been explored. Here, we propose MoLeR, a graph-based model that naturally supports scaffolds as initial seed of the generative procedure, which is possible because it is not conditioned on the generation history. Our experiments show that MoLeR performs comparably to state-of-the-art methods on unconstrained molecular optimization tasks, and outperforms them on scaffold-based tasks, while being an order of magnitude faster to train and sample from than existing approaches. Furthermore, we show the influence of a number of seemingly minor design choices on the overall performance.

Deep reinforcement learning can generate complex control policies, but requires large amounts of training data to work effectively. Recent work has attempted to address this issue by leveraging differentiable simulators. However, inherent problems such as local minima and exploding/vanishing numerical gradients prevent these methods from being generally applied to control tasks with complex contact-rich dynamics, such as humanoid locomotion in classical RL benchmarks. In this work we present a high-performance differentiable simulator and a new policy learning algorithm (SHAC) that can effectively leverage simulation gradients, even in the presence of non-smoothness. Our learning algorithm alleviates problems with local minima through a smooth critic function, avoids vanishing/exploding gradients through a truncated learning window, and allows many physical environments to be run in parallel. We evaluate our method on classical RL control tasks, and show substantial improvements in sample efficiency and wall-clock time over state-of-the-art RL and differentiable simulation-based algorithms. In addition, we demonstrate the scalability of our method by applying it to the challenging high-dimensional problem of muscle-actuated locomotion with a large action space, achieving a greater than $17\times$ reduction in training time over the best-performing established RL algorithm. More visual results are provided at: https://short-horizon-actor-critic.github.io/.

We leverage logical composition in reinforcement learning to create a framework that enables an agent to autonomously determine whether a new task can be immediately solved using its existing abilities, or whether a task-specific skill should be learned. In the latter case, the proposed algorithm also enables the agent to learn the new task faster by generating an estimate of the optimal policy. Importantly, we provide two main theoretical results: we bound the performance of the transferred policy on a new task, and we give bounds on the necessary and sufficient number of tasks that need to be learned throughout an agent's lifetime to generalise over a distribution. We verify our approach in a series of experiments, where we perform transfer learning both after learning a set of base tasks, and after learning an arbitrary set of tasks. We also demonstrate that, as a side effect of our transfer learning approach, an agent can produce an interpretable Boolean expression of its understanding of the current task. Finally, we demonstrate our approach in the full lifelong setting where an agent receives tasks from an unknown distribution. Starting from scratch, an agent is able to quickly generalise over the task distribution after learning only a few tasks, which are sub-logarithmic in the size of the task space.

Metric learning involves learning a discriminative representation such that embeddings of similar classes are encouraged to be close, while embeddings of dissimilar classes are pushed far apart. State-of-the-art methods focus mostly on sophisticated loss functions or mining strategies. On the one hand, metric learning losses consider two or more examples at a time. On the other hand, modern data augmentation methods for classification consider two or more examples at a time. The combination of the two ideas is under-studied. In this work, we aim to bridge this gap and improve representations using mixup, which is a powerful data augmentation approach interpolating two or more examples and corresponding target labels at a time. This task is challenging because, unlike classification, the loss functions used in metric learning are not additive over examples, so the idea of interpolating target labels is not straightforward. To the best of our knowledge, we are the first to investigate mixing both examples and target labels for deep metric learning. We develop a generalized formulation that encompasses existing metric learning loss functions and modify it to accommodate for mixup, introducing Metric Mix, or Metrix. We also introduce a new metric---utilization---to demonstrate that by mixing examples during training, we are exploring areas of the embedding space beyond the training classes, thereby improving representations. To validate the effect of improved representations, we show that mixing inputs, intermediate representations or embeddings along with target labels significantly outperforms state-of-the-art metric learning methods on four benchmark deep metric learning datasets.

Text-based games (TBG) have emerged as promising environments for driving research in grounded language understanding and studying problems like generalization and sample efficiency. Several deep reinforcement learning (RL) methods with varying architectures and learning schemes have been proposed for TBGs. However, these methods fail to generalize efficiently, especially under distributional shifts. In a departure from deep RL approaches, in this paper, we propose a general method inspired by case-based reasoning to train agents and generalize out of the training distribution. The case-based reasoner collects instances of positive experiences from the agent's interaction with the world and later reuses the collected experiences to act efficiently. The method can be used in conjunction with any existing on-policy neural agent introduced in the literature for TBGs. Our experiments show that the proposed approach consistently improves existing methods, obtains good out-of-distribution generalization and achieves new state-of-the-art results on widely used environments.

It is widely believed that the implicit regularization of SGD is fundamental to the impressive generalization behavior we observe in neural networks. In this work, we demonstrate that non-stochastic full-batch training can achieve comparably strong performance to SGD on CIFAR-10 using modern architectures. To this end, we show that the implicit regularization of SGD can be completely replaced with explicit regularization. Our observations indicate that the perceived difficulty of full-batch training may be the result of its optimization properties and the disproportionate time and effort spent by the ML community tuning optimizers and hyperparameters for small-batch training.

One-shot Neural Architecture Search (NAS) usually constructs an over-parameterized network, which we call a supernet, and typically adopts sharing parameters among the sub-models to improve computational efficiency. One-shot NAS often repeatedly samples sub-models from the supernet and trains them to optimize the shared parameters. However, this training strategy suffers from multi-model forgetting. Training a sampled sub-model overrides the previous knowledge learned by the other sub-models, resulting in an unfair performance evaluation between the sub-models. We propose Supernet with Unbiased Meta-Features for Neural Architecture Search (SUMNAS), a supernet learning strategy based on meta-learning to tackle the knowledge forgetting issue. During the training phase, we explicitly address the multi-model forgetting problem and help the supernet learn unbiased meta-features, independent from the sampled sub-models. Once training is over, sub-models can be instantly compared to get the overall ranking or the best sub-model. Our evaluation on the NAS-Bench-201 and MobileNet-based search space demonstrate that SUMNAS shows improved ranking ability and finds architectures whose performance is on par with existing state-of-the-art NAS algorithms.

We prove that finding all globally optimal two-layer ReLU neural networks can be performed by solving a convex optimization program with cone constraints. Our analysis is novel, characterizes all optimal solutions, and does not leverage duality-based analysis which was recently used to lift neural network training into convex spaces. Given the set of solutions of our convex optimization program, we show how to construct exactly the entire set of optimal neural networks. We provide a detailed characterization of this optimal set and its invariant transformations. As additional consequences of our convex perspective, (i) we establish that Clarke stationary points found by stochastic gradient descent correspond to the global optimum of a subsampled convex problem (ii) we provide a polynomial-time algorithm for checking if a neural network is a global minimum of the training loss (iii) we provide an explicit construction of a continuous path between any neural network and the global minimum of its sublevel set and (iv) characterize the minimal size of the hidden layer so that the neural network optimization landscape has no spurious valleys. Overall, we provide a rich framework for studying the landscape of neural network training loss through convexity.

Video recordings of speech contain correlated audio and visual information, providing a strong signal for speech representation learning from the speaker’s lip movements and the produced sound. We introduce Audio-Visual Hidden Unit BERT (AV-HuBERT), a self-supervised representation learning framework for audio-visual speech, which masks multi-stream video input and predicts automatically discovered and iteratively refined multimodal hidden units. AV-HuBERT learns powerful audio-visual speech representation benefiting both lip-reading and automatic speech recognition. On the largest public lip-reading benchmark LRS3 (433 hours), AV-HuBERT achieves 32.5% WER with only 30 hours of labeled data, outperforming the former state-of-the-art approach (33.6%) trained with a thousand times more transcribed video data (31K hours) (Makino et al., 2019). The lip-reading WER is further reduced to 26.9% when using all 433 hours of labeled data from LRS3 and combined with self-training. Using our audio-visual representation on the same benchmark for audio-only speech recognition leads to a 40% relative WER reduction over the state-of-the-art performance (1.3% vs 2.3%). Our code and models are available at https://github.com/facebookresearch/av_hubert.

Low-precision arithmetic trains deep learning models using less energy, less memory and less time. However, we pay a price for the savings: lower precision may yield larger round-off error and hence larger prediction error. As applications proliferate, users must choose which precision to use to train a new model, and chip manufacturers must decide which precisions to manufacture. We view these precision choices as a hyperparameter tuning problem, and borrow ideas from meta-learning to learn the tradeoff between memory and error. In this paper, we introduce Pareto Estimation to Pick the Perfect Precision (PEPPP). We use matrix factorization to find non-dominated configurations (the Pareto frontier) with a limited number of network evaluations. For any given memory budget, the precision that minimizes error is a point on this frontier. Practitioners can use the frontier to trade memory for error and choose the best precision for their goals.

Weak supervision (WS) frameworks are a popular way to bypass hand-labeling large datasets for training data-hungry models. These approaches synthesize multiple noisy but cheaply-acquired estimates of labels into a set of high-quality pseudo-labels for downstream training. However, the synthesis technique is specific to a particular kind of label, such as binary labels or sequences, and each new label type requires manually designing a new synthesis algorithm. Instead, we propose a universal technique that enables weak supervision over any label type while still offering desirable properties, including practical flexibility, computational efficiency, and theoretical guarantees. We apply this technique to important problems previously not tackled by WS frameworks including learning to rank, regression, and learning in hyperbolic space. Theoretically, our synthesis approach produces a consistent estimators for learning some challenging but important generalizations of the exponential family model. Experimentally, we validate our framework and show improvement over baselines in diverse settings including real-world learning-to-rank and regression problems along with learning on hyperbolic manifolds.

This work aims to generalize demographic parity to continuous sensitive attributes while preserving tractable computation. Current fairness metrics for continuous sensitive attributes largely rely on intractable statistical independence between variables, such as Hirschfeld-Gebelein-Renyi (HGR) and mutual information. Statistical fairness metrics estimation relying on either tractable bounds or neural network approximation, however, are not sufficiently trustful to rank algorithms prediction bias due to lack of estimation accuracy guarantee. To make fairness metrics trustable, we propose \textit{\underline{G}eneralized \underline{D}emographic \underline{P}arity} (GDP), a group fairness metric for continuous and discrete attributes. We show the understanding of GDP from the probability perspective and theoretically reveal the connection between GDP regularizer and adversarial debiasing. To estimate GDP, we adopt hard and soft group strategies via the one-hot or the soft group indicator, representing the membership of each sample in different groups of the sensitive attribute. We provably and numerically show that the soft group strategy achieves a faster estimation error convergence rate. Experiments show the better bias mitigation performance of GDP regularizer, compared with adversarial debiasing, for regression and classification tasks in tabular and graph benchmarks.

A recent line of ground-breaking results for permutation-based SGD has corroborated a widely observed phenomenon: random permutations offer faster convergence than with-replacement sampling. However, is random optimal? We show that this depends heavily on what functions we are optimizing, and the convergence gap between optimal and random permutations can vary from exponential to nonexistent. We first show that for 1-dimensional strongly convex functions, with smooth second derivatives, there exist optimal permutations that offer exponentially faster convergence compared to random. However, for general strongly convex functions, random permutations are optimal. Finally, we show that for quadratic, strongly-convex functions, there are easy-to-construct permutations that lead to accelerated convergence compared to random. Our results suggest that a general convergence characterization of optimal permutations cannot capture the nuances of individual function classes, and can mistakenly indicate that one cannot do much better than random.

Disentangled representation learning is one of the major goals of deep learning, and is a key step for achieving explainable and generalizable models. The key idea of the state-of-the-art VAE-based unsupervised representation disentanglement methods is to minimize the total correlation of the joint distribution of the latent variables. However, it has been proved that their goal can not be achieved without introducing other inductive biases. The Group Theory based definition of representation disentanglement mathematically connects the data transformations to the representations using the formalism of group. In this paper, built on the group-based definition and inspired by the \emph{n-th dihedral group}, we first propose a theoretical framework towards achieving unsupervised representation disentanglement. We then propose a model based on existing VAE-based methods to tackle the unsupervised learning problem of the framework. In the theoretical framework, we prove three sufficient conditions on model, group structure, and data respectively in an effort to achieve, in an unsupervised way, disentangled representation per group-based definition. With these conditions, we offer an option, from the perspective of the group-based definition, for the inductive bias that existing VAE-based models lack. Experimentally, we train 1800 models covering the most prominent VAE-based methods on five datasets to verify the effectiveness of our theoretical framework. Compared to the original VAE-based methods, these Groupified VAEs consistently achieve better mean performance with smaller variances.

Self-supervised visual representation learning aims to learn useful representations without relying on human annotations. Joint embedding approach bases on maximizing the agreement between embedding vectors from different views of the same image. Various methods have been proposed to solve the collapsing problem where all embedding vectors collapse to a trivial constant solution. Among these methods, contrastive learning prevents collapse via negative sample pairs. It has been shown that non-contrastive methods suffer from a lesser collapse problem of a different nature: dimensional collapse, whereby the embedding vectors end up spanning a lower-dimensional subspace instead of the entire available embedding space. Here, we show that dimensional collapse also happens in contrastive learning. In this paper, we shed light on the dynamics at play in contrastive learning that leads to dimensional collapse. Inspired by our theory, we propose a novel contrastive learning method, called DirectCLR, which directly optimizes the representation space without relying on a trainable projector. Experiments show that DirectCLR outperforms SimCLR with a trainable linear projector on ImageNet.

Interval Bound Propagation (IBP) is so far the base of state-of-the-art methods for training neural networks with certifiable robustness guarantees when potential adversarial perturbations present, while the convergence of IBP training remains unknown in existing literature. In this paper, we present a theoretical analysis on the convergence of IBP training. With an overparameterized assumption, we analyze the convergence of IBP robust training. We show that when using IBP training to train a randomly initialized two-layer ReLU neural network with logistic loss, gradient descent can linearly converge to zero robust training error with a high probability if we have sufficiently small perturbation radius and large network width.

Standard model-free reinforcement learning algorithms optimize a policy that generates the action to be taken in the current time step in order to maximize expected future return. While flexible, it faces difficulties arising from the inefficient exploration due to its single step nature. In this work, we present Generative Planning method (GPM), which can generate actions not only for the current step, but also for a number of future steps (thus termed as generative planning). This brings several benefits to GPM. Firstly, since GPM is trained by maximizing value, the plans generated from it can be regarded as intentional action sequences for reaching high value regions. GPM can therefore leverage its generated multi-step plans for temporally coordinated exploration towards high value regions, which is potentially more effective than a sequence of actions generated by perturbing each action at single step level, whose consistent movement decays exponentially with the number of exploration steps. Secondly, starting from a crude initial plan generator, GPM can refine it to be adaptive to the task, which, in return, benefits future explorations. This is potentially more effective than commonly used action-repeat strategy, which is non-adaptive in its form of plans. Additionally, since the multi-step plan can be interpreted as the intent of the agent from now to a span of time period into the future, it offers a more informative and intuitive signal for interpretation. Experiments are conducted on several benchmark environments and the results demonstrated its effectiveness compared with several baseline methods.

How does the geometric representation of a dataset change after the application of each randomly initialized layer of a neural network? The celebrated Johnson-Lindenstrauss lemma answers this question for linear fully-connected neural networks (FNNs), stating that the geometry is essentially preserved. For FNNs with the ReLU activation, the angle between two input contracts according to a known mapping. The question for non-linear convolutional neural networks (CNNs) becomes much more intricate. To answer this question, we introduce a geometric framework. For linear CNNs, we show that the Johnson--Lindenstrauss lemma continues to hold, namely, that the angle between two inputs is preserved. For CNNs with ReLU activation, on the other hand, the behavior is richer: The angle between the outputs contracts, where the level of contraction depends on the nature of the inputs. In particular, after one layer, the geometry of natural images is essentially preserved, whereas for Gaussian correlated inputs, CNNs exhibit the same contracting behavior as FNNs with ReLU activation.

This paper studies node classification in the inductive setting, i.e., aiming to learn a model on labeled training graphs and generalize it to infer node labels on unlabeled test graphs. This problem has been extensively studied with graph neural networks (GNNs) by learning effective node representations, as well as traditional structured prediction methods for modeling the structured output of node labels, e.g., conditional random fields (CRFs). In this paper, we present a new approach called the Structured Proxy Network (SPN), which combines the advantages of both worlds. SPN defines flexible potential functions of CRFs with GNNs. However, learning such a model is nontrivial as it involves optimizing a maximin game with high-cost inference. Inspired by the underlying connection between joint and marginal distributions defined by Markov networks, we propose to solve an approximate version of the optimization problem as a proxy, which yields a near-optimal solution, making learning more efficient. Extensive experiments on two settings show that our approach outperforms many competitive baselines.