OpenRaiser/Intern-Atlas huggingface dataset:
A global convergence theory for deep ReLU implicit networks via over-parameterization
Venue: Conference ICLR 2022
Year: 2022

Implicit deep learning has received increasing attention recently due to the fact that it generalizes the recursive prediction rules of many commonly used neural network architectures. Its prediction rule is provided implicitly based on the solution of an equilibrium equation. Although a line of recent empirical studies has demonstrated its superior performances, the theoretical understanding of implicit neural networks is limited. In general, the equilibrium equation may not be well-posed during the training. As a result, there is no guarantee that a vanilla (stochastic) gradient descent (SGD) training nonlinear implicit neural networks can converge. This paper fills the gap by analyzing the gradient flow of Rectified Linear Unit (ReLU) activated implicit neural networks. For an $m$-width implicit neural network with ReLU activation and $n$ training samples, we show that a randomly initialized gradient descent converges to a global minimum at a linear rate for the square loss function if the implicit neural network is \textit{over-parameterized}. It is worth noting that, unlike existing works on the convergence of (S)GD on finite-layer over-parameterized neural networks, our convergence results hold for implicit neural networks, where the number of layers is \textit{infinite}.
Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design
Venue: Conference ICLR 2022
Year: 2022

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 drug discovery.
MT3: Multi-Task Multitrack Music Transcription
Venue: Conference ICLR 2022
Year: 2022

Automatic Music Transcription (AMT), inferring musical notes from raw audio, is a challenging task at the core of music understanding. Unlike Automatic Speech Recognition (ASR), which typically focuses on the words of a single speaker, AMT often requires transcribing multiple instruments simultaneously, all while preserving fine-scale pitch and timing information. Further, many AMT datasets are "low-resource", as even expert musicians find music transcription difficult and time-consuming. Thus, prior work has focused on task-specific architectures, tailored to the individual instruments of each task. In this work, motivated by the promising results of sequence-to-sequence transfer learning for low-resource Natural Language Processing (NLP), we demonstrate that a general-purpose Transformer model can perform multi-task AMT, jointly transcribing arbitrary combinations of musical instruments across several transcription datasets. We show this unified training framework achieves high-quality transcription results across a range of datasets, dramatically improving performance for low-resource instruments (such as guitar), while preserving strong performance for abundant instruments (such as piano). Finally, by expanding the scope of AMT, we expose the need for more consistent evaluation metrics and better dataset alignment, and provide a strong baseline for this new direction of multi-task AMT.
Leveraging unlabeled data to predict out-of-distribution performance
Venue: Conference ICLR 2022
Year: 2022

Real-world machine learning deployments are characterized by mismatches between the source (training) and target (test) distributions that may cause performance drops. In this work, we investigate methods for predicting the target domain accuracy using only labeled source data and unlabeled target data. We propose Average Thresholded Confidence (ATC), a practical method that learns a threshold on the model's confidence, predicting accuracy as the fraction of unlabeled examples for which model confidence exceeds that threshold. ATC outperforms previous methods across several model architectures, types of distribution shifts (e.g., due to synthetic corruptions, dataset reproduction, or novel subpopulations), and datasets (Wilds, ImageNet, Breeds, CIFAR, and MNIST). In our experiments, ATC estimates target performance $2$-$4\times$ more accurately than prior methods. We also explore the theoretical foundations of the problem, proving that, in general, identifying the accuracy is just as hard as identifying the optimal predictor and thus, the efficacy of any method rests upon (perhaps unstated) assumptions on the nature of the shift. Finally, analyzing our method on some toy distributions, we provide insights concerning when it works. Code is available at https://github.com/saurabhgarg1996/ATC_code/.
Expressiveness and Approximation Properties of Graph Neural Networks
Venue: Conference ICLR 2022
Year: 2022

Characterizing the separation power of graph neural networks (GNNs) provides an understanding of their limitations for graph learning tasks. Results regarding separation power are, however, usually geared at specific GNN architectures, and tools for understanding arbitrary GNN architectures are generally lacking. We provide an elegant way to easily obtain bounds on the separation power of GNNs in terms of the Weisfeiler-Leman (WL) tests, which have become the yardstick to measure the separation power of GNNs. The crux is to view GNNs as expressions in a procedural tensor language describing the computations in the layers of the GNNs. Then, by a simple analysis of the obtained expressions, in terms of the number of indexes and the nesting depth of summations, bounds on the separation power in terms of the WL-tests readily follow. We use tensor language to define Higher-Order Message-Passing Neural Networks (or k-MPNNs), a natural extension of MPNNs. Furthermore, the tensor language point of view allows for the derivation of universality results for classes of GNNs in a natural way. Our approach provides a toolbox with which GNN architecture designers can analyze the separation power of their GNNs, without needing to know the intricacies of the WL-tests. We also provide insights in what is needed to boost the separation power of GNNs.
Stochastic Training is Not Necessary for Generalization
Venue: Conference ICLR 2022
Year: 2022

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 even when comparing against a strong and well-researched baseline. 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.
Generalization of Neural Combinatorial Solvers Through the Lens of Adversarial Robustness
Venue: Conference ICLR 2022
Year: 2022

End-to-end (geometric) deep learning has seen first successes in approximating the solution of combinatorial optimization problems. However, generating data in the realm of NP-hard/-complete tasks brings practical and theoretical challenges, resulting in evaluation protocols that are too optimistic. Specifically, most datasets only capture a simpler subproblem and likely suffer from spurious features. We investigate these effects by studying adversarial robustness - a local generalization property - to reveal hard, model-specific instances and spurious features. For this purpose, we derive perturbation models for SAT and TSP. Unlike in other applications, where perturbation models are designed around subjective notions of imperceptibility, our perturbation models are efficient and sound, allowing us to determine the true label of perturbed samples without a solver. Surprisingly, with such perturbations, a sufficiently expressive neural solver does not suffer from the limitations of the accuracy-robustness trade-off common in supervised learning. Although such robust solvers exist, we show empirically that the assessed neural solvers do not generalize well w.r.t. small perturbations of the problem instance.
DISSECT: Disentangled Simultaneous Explanations via Concept Traversals
Venue: Conference ICLR 2022
Year: 2022

Explaining deep learning model inferences is a promising venue for scientific understanding, improving safety, uncovering hidden biases, evaluating fairness, and beyond, as argued by many scholars. One of the principal benefits of counterfactual explanations is allowing users to explore "what-if" scenarios through what does not and cannot exist in the data, a quality that many other forms of explanation such as heatmaps and influence functions are inherently incapable of doing. However, most previous work on generative explainability cannot disentangle important concepts effectively, produces unrealistic examples, or fails to retain relevant information. We propose a novel approach, DISSECT, that jointly trains a generator, a discriminator, and a concept disentangler to overcome such challenges using little supervision. DISSECT generates Concept Traversals (CTs), defined as a sequence of generated examples with increasing degrees of concepts that influence a classifier's decision. By training a generative model from a classifier's signal, DISSECT offers a way to discover a classifier's inherent "notion" of distinct concepts automatically rather than rely on user-predefined concepts. We show that DISSECT produces CTs that (1) disentangle several concepts, (2) are influential to a classifier's decision and are coupled to its reasoning due to joint training (3), are realistic, (4) preserve relevant information, and (5) are stable across similar inputs. We validate DISSECT on several challenging synthetic and realistic datasets where previous methods fall short of satisfying desirable criteria for interpretability and show that it performs consistently well and better than existing methods. Finally, we present experiments showing applications of DISSECT for detecting potential biases of a classifier and identifying spurious artifacts that impact predictions.
Implicit Bias of Projected Subgradient Method Gives Provable Robust Recovery of Subspaces of Unknown Codimension
Venue: Conference ICLR 2022
Year: 2022

Robust subspace recovery (RSR) is a fundamental problem in robust representation learning. Here we focus on a recently proposed RSR method termed Dual Principal Component Pursuit (DPCP) approach, which aims to recover a basis of the orthogonal complement of the subspace and is amenable to handling subspaces of high relative dimension. Prior work has shown that DPCP can provably recover the correct subspace in the presence of outliers, as long as the true dimension of the subspace is known. We show that DPCP can provably solve RSR problems in the {\it unknown} subspace dimension regime, as long as orthogonality constraints -- adopted in previous DPCP formulations -- are relaxed and random initialization is used instead of spectral one. Namely, we propose a very simple algorithm based on running multiple instances of a projected sub-gradient descent method (PSGM), with each problem instance seeking to find one vector in the null space of the subspace. We theoretically prove that under mild conditions this approach will succeed with high probability. In particular, we show that 1) all of the problem instances will converge to a vector in the nullspace of the subspace and 2) the ensemble of problem instance solutions will be sufficiently diverse to fully span the nullspace of the subspace thus also revealing its true unknown codimension. We provide empirical results that corroborate our theoretical results and showcase the remarkable implicit rank regularization behavior of PSGM algorithm that allows us to perform RSR without being aware of the subspace dimension.
THOMAS: Trajectory Heatmap Output with learned Multi-Agent Sampling
Venue: Conference ICLR 2022
Year: 2022

In this paper, we propose THOMAS, a joint multi-agent trajectory prediction framework allowing for an efficient and consistent prediction of multi-agent multi-modal trajectories. We present a unified model architecture for simultaneous agent future heatmap estimation, in which we leverage hierarchical and sparse image generation for fast and memory-efficient inference. We propose a learnable trajectory recombination model that takes as input a set of predicted trajectories for each agent and outputs its consistent reordered recombination. This recombination module is able to realign the initially independent modalities so that they do no collide and are coherent with each other. We report our results on the Interaction multi-agent prediction challenge and rank $1^{st}$ on the online test leaderboard.
Latent Variable Sequential Set Transformers for Joint Multi-Agent Motion Prediction
Venue: Conference ICLR 2022
Year: 2022

Robust multi-agent trajectory prediction is essential for the safe control of robotic systems. A major challenge is to efficiently learn a representation that approximates the true joint distribution of contextual, social, and temporal information to enable planning. We propose Latent Variable Sequential Set Transformers which are encoder-decoder architectures that generate scene-consistent multi-agent trajectories. We refer to these architectures as "AutoBots". The encoder is a stack of interleaved temporal and social multi-head self-attention (MHSA) modules which alternately perform equivariant processing across the temporal and social dimensions. The decoder employs learnable seed parameters in combination with temporal and social MHSA modules allowing it to perform inference over the entire future scene in a single forward pass efficiently. AutoBots can produce either the trajectory of one ego-agent or a distribution over the future trajectories for all agents in the scene. For the single-agent prediction case, our model achieves top results on the global nuScenes vehicle motion prediction leaderboard, and produces strong results on the Argoverse vehicle prediction challenge. In the multi-agent setting, we evaluate on the synthetic partition of TrajNet++ dataset to showcase the model's socially-consistent predictions. We also demonstrate our model on general sequences of sets and provide illustrative experiments modelling the sequential structure of the multiple strokes that make up symbols in the Omniglot data. A distinguishing feature of AutoBots is that all models are trainable on a single desktop GPU (1080 Ti) in under 48h.
Fine-grained Differentiable Physics: A Yarn-level Model for Fabrics
Venue: Conference ICLR 2022
Year: 2022

Differentiable physics modeling combines physics models with gradient-based learning to provide model explicability and data efficiency. It has been used to learn dynamics, solve inverse problems and facilitate design, and is at its inception of impact. Current successes have concentrated on general physics models such as rigid bodies, deformable sheets, etc., assuming relatively simple structures and forces. Their granularity is intrinsically coarse and therefore incapable of modelling complex physical phenomena. Fine-grained models are still to be developed to incorporate sophisticated material structures and force interactions with gradient-based learning. Following this motivation, we propose a new differentiable fabrics model for composite materials such as cloths, where we dive into the granularity of yarns and model individual yarn physics and yarn-to-yarn interactions. To this end, we propose several differentiable forces, whose counterparts in empirical physics are indifferentiable, to facilitate gradient-based learning. These forces, albeit applied to cloths, are ubiquitous in various physical systems. Through comprehensive evaluation and comparison, we demonstrate our model's explicability in learning meaningful physical parameters, versatility in incorporating complex physical structures and heterogeneous materials, data-efficiency in learning, and high-fidelity in capturing subtle dynamics.
Exposing the Implicit Energy Networks behind Masked Language Models via Metropolis--Hastings
Venue: Conference ICLR 2022
Year: 2022

While recent work has shown that scores from models trained by the ubiquitous masked language modeling (MLM) objective effectively discriminate probable from improbable sequences, it is still an open question if these MLMs specify a principled probability distribution over the space of possible sequences. In this paper, we interpret MLMs as energy-based sequence models and propose two energy parametrizations derivable from the trained MLMs. In order to draw samples correctly from these models, we develop a tractable sampling scheme based on the Metropolis--Hastings Monte Carlo algorithm. In our approach, samples are proposed from the same masked conditionals used for training the masked language models, and they are accepted or rejected based on their energy values according to the target distribution. We validate the effectiveness of the proposed parametrizations by exploring the quality of samples drawn from these energy-based models for both open-ended unconditional generation and a conditional generation task of machine translation. We theoretically and empirically justify our sampling algorithm by showing that the masked conditionals on their own do not yield a Markov chain whose stationary distribution is that of our target distribution, and our approach generates higher quality samples than other recently proposed undirected generation approaches (Wang et al., 2019, Ghazvininejad et al., 2019).
Coordination Among Neural Modules Through a Shared Global Workspace
Venue: Conference ICLR 2022
Year: 2022

Deep learning has seen a movement away from representing examples with a monolithic hidden state towards a richly structured state. For example, Transformers segment by position, and object-centric architectures decompose images into entities. In all these architectures, interactions between different elements are modeled via pairwise interactions: Transformers make use of self-attention to incorporate information from other positions; object-centric architectures make use of graph neural networks to model interactions among entities. However, pairwise interactions may not achieve global coordination or a coherent, integrated representation that can be used for downstream tasks. In cognitive science, a global workspace architecture has been proposed in which functionally specialized components share information through a common, bandwidth-limited communication channel. We explore the use of such a communication channel in the context of deep learning for modeling the structure of complex environments. The proposed method includes a shared workspace through which communication among different specialist modules takes place but due to limits on the communication bandwidth, specialist modules must compete for access. We show that capacity limitations have a rational basis in that (1) they encourage specialization and compositionality and (2) they facilitate the synchronization of otherwise independent specialists.
When, Why, and Which Pretrained GANs Are Useful?
Venue: Conference ICLR 2022
Year: 2022

The literature has proposed several methods to finetune pretrained GANs on new datasets, which typically results in higher performance compared to training from scratch, especially in the limited-data regime. However, despite the apparent empirical benefits of GAN pretraining, its inner mechanisms were not analyzed in-depth, and understanding of its role is not entirely clear. Moreover, the essential practical details, e.g., selecting a proper pretrained GAN checkpoint, currently do not have rigorous grounding and are typically determined by trial and error. This work aims to dissect the process of GAN finetuning. First, we show that initializing the GAN training process by a pretrained checkpoint primarily affects the model's coverage rather than the fidelity of individual samples. Second, we explicitly describe how pretrained generators and discriminators contribute to the finetuning process and explain the previous evidence on the importance of pretraining both of them. Finally, as an immediate practical benefit of our analysis, we describe a simple recipe to choose an appropriate GAN checkpoint that is the most suitable for finetuning to a particular target task. Importantly, for most of the target tasks, Imagenet-pretrained GAN, despite having poor visual quality, appears to be an excellent starting point for finetuning, resembling the typical pretraining scenario of discriminative computer vision models.
Deconstructing the Inductive Biases of Hamiltonian Neural Networks
Venue: Conference ICLR 2022
Year: 2022

Physics-inspired neural networks (NNs), such as Hamiltonian or Lagrangian NNs, dramatically outperform other learned dynamics models by leveraging strong inductive biases. These models, however, are challenging to apply to many real world systems, such as those that don't conserve energy or contain contacts, a common setting for robotics and reinforcement learning. In this paper, we examine the inductive biases that make physics-inspired models successful in practice. We show that, contrary to conventional wisdom, the improved generalization of HNNs is the result of modeling acceleration directly and avoiding artificial complexity from the coordinate system, rather than symplectic structure or energy conservation. We show that by relaxing the inductive biases of these models, we can match or exceed performance on energy-conserving systems while dramatically improving performance on practical, non-conservative systems. We extend this approach to constructing transition models for common Mujoco environments, showing that our model can appropriately balance inductive biases with the flexibility required for model-based control.