Publications

MAgNet: Mesh Agnostic Neural PDE Solver

The computational complexity of classical numerical methods for solving Partial Differential Equations (PDE) scales significantly as the res… (see more)olution increases. As an important example, climate predictions require fine spatio-temporal resolutions to resolve all turbulent scales in the fluid simulations. This makes the task of accurately resolving these scales computationally out of reach even with modern supercomputers. As a result, current numerical modelers solve PDEs on grids that are too coarse (3km to 200km on each side), which hinders the accuracy and usefulness of the predictions. In this paper, we leverage the recent advances in Implicit Neural Representations (INR) to design a novel architecture that predicts the spatially continuous solution of a PDE given a spatial position query. By augmenting coordinate-based architectures with Graph Neural Networks (GNN), we enable zero-shot generalization to new non-uniform meshes and long-term predictions up to 250 frames ahead that are physically consistent. Our Mesh Agnostic Neural PDE Solver (MAgNet) is able to make accurate predictions across a variety of PDE simulation datasets and compares favorably with existing baselines. Moreover, MAgNet generalizes well to different meshes and resolutions up to four times those trained on.

2022-11-28

Conference on Neural Information Processing Systems (Accept)

doi.org

openreview.net

MCVD: Masked Conditional Video Diffusion for Prediction, Generation, and Interpolation

Vikram Voleti

Alexia Jolicoeur-Martineau

Christopher Pal

2022-11-28

Conference on Neural Information Processing Systems (Accept)

doi.org

openreview.net

Is a Modular Architecture Enough?

Sarthak Mittal

Yoshua Bengio

Guillaume Lajoie

Inspired from human cognition, machine learning systems are gradually revealing advantages of sparser and more modular architectures. Recent… (see more) work demonstrates that not only do some modular architectures generalize well, but they also lead to better out-of-distribution generalization, scaling properties, learning speed, and interpretability. A key intuition behind the success of such systems is that the data generating system for most real-world settings is considered to consist of sparsely interacting parts, and endowing models with similar inductive biases will be helpful. However, the field has been lacking in a rigorous quantitative assessment of such systems because these real-world data distributions are complex and unknown. In this work, we provide a thorough assessment of common modular architectures, through the lens of simple and known modular data distributions. We highlight the benefits of modularity and sparsity and reveal insights on the challenges faced while optimizing modular systems. In doing so, we propose evaluation metrics that highlight the benefits of modularity, the regimes in which these benefits are substantial, as well as the sub-optimality of current end-to-end learned modular systems as opposed to their claimed potential.

2022-11-28

Neural Information Processing Systems (Accept)

doi.org

openreview.net

Myriad: a real-world testbed to bridge trajectory optimization and deep learning

Nikolaus H. R. Howe

Simon Dufort-Labbé

Nitarshan Rajkumar

Pierre-Luc Bacon

We present Myriad, a testbed written in JAX for learning and planning in real-world continuous environments. The primary contributions of My… (see more)riad are threefold. First, Myriad provides machine learning practitioners access to trajectory optimization techniques for application within a typical automatic differentiation workflow. Second, Myriad presents many real-world optimal control problems, ranging from biology to medicine to engineering, for use by the machine learning community. Formulated in continuous space and time, these environments retain some of the complexity of real-world systems often abstracted away by standard benchmarks. As such, Myriad strives to serve as a stepping stone towards application of modern machine learning techniques for impactful real-world tasks. Finally, we use the Myriad repository to showcase a novel approach for learning and control tasks. Trained in a fully end-to-end fashion, our model leverages an implicit planning module over neural ordinary differential equations, enabling simultaneous learning and planning with complex environment dynamics.

2022-11-28

Neural Information Processing Systems (Accept)

doi.org

openreview.net

Neural Attentive Circuits

Nasim Rahaman

Martin Weiss

Francesco Locatello

Chris Pal

Yoshua Bengio

Bernhard Schölkopf

Li Erran Li

Nicolas Ballas

Recent work has seen the development of general purpose neural architectures that can be trained to perform tasks across diverse data modali… (see more)ties. General purpose models typically make few assumptions about the underlying data-structure and are known to perform well in the large-data regime. At the same time, there has been growing interest in modular neural architectures that represent the data using sparsely interacting modules. These models can be more robust out-of-distribution, computationally efficient, and capable of sample-efficient adaptation to new data. However, they tend to make domain-specific assumptions about the data, and present challenges in how module behavior (i.e., parameterization) and connectivity (i.e., their layout) can be jointly learned. In this work, we introduce a general purpose, yet modular neural architecture called Neural Attentive Circuits (NACs) that jointly learns the parameterization and a sparse connectivity of neural modules without using domain knowledge. NACs are best understood as the combination of two systems that are jointly trained end-to-end: one that determines the module configuration and the other that executes it on an input. We demonstrate qualitatively that NACs learn diverse and meaningful module configurations on the NLVR2 dataset without additional supervision. Quantitatively, we show that by incorporating modularity in this way, NACs improve upon a strong non-modular baseline in terms of low-shot adaptation on CIFAR and CUBs dataset by about 10%, and OOD robustness on Tiny ImageNet-R by about 2.5%. Further, we find that NACs can achieve an 8x speedup at inference time while losing less than 3% performance. Finally, we find NACs to yield competitive results on diverse data modalities spanning point-cloud classification, symbolic processing and text-classification from ASCII bytes, thereby confirming its general purpose nature.

2022-11-28

Conference on Neural Information Processing Systems (Accept)

doi.org

openreview.net

PEER: A Comprehensive and Multi-Task Benchmark for Protein Sequence Understanding

We are now witnessing significant progress of deep learning methods in a variety of tasks (or datasets) of proteins. However, there is a lac… (see more)k of a standard benchmark to evaluate the performance of different methods, which hinders the progress of deep learning in this field. In this paper, we propose such a benchmark called PEER, a comprehensive and multi-task benchmark for Protein sEquence undERstanding. PEER provides a set of diverse protein understanding tasks including protein function prediction, protein localization prediction, protein structure prediction, protein-protein interaction prediction, and protein-ligand interaction prediction. We evaluate different types of sequence-based methods for each task including traditional feature engineering approaches, different sequence encoding methods as well as large-scale pre-trained protein language models. In addition, we also investigate the performance of these methods under the multi-task learning setting. Experimental results show that large-scale pre-trained protein language models achieve the best performance for most individual tasks, and jointly training multiple tasks further boosts the performance. The datasets and source codes of this benchmark are all available at https://github.com/DeepGraphLearning/PEER_Benchmark

2022-11-28

Conference on Neural Information Processing Systems (Accept)

doi.org

openreview.net

Recipe for a General, Powerful, Scalable Graph Transformer

Ladislav Rampasek

Mikhail Galkin

Vijay Prakash Dwivedi

Anh Tuan Luu

Guy Wolf

Dominique Beaini

We propose a recipe on how to build a general, powerful, scalable (GPS) graph Transformer with linear complexity and state-of-the-art result… (see more)s on a diverse set of benchmarks. Graph Transformers (GTs) have gained popularity in the field of graph representation learning with a variety of recent publications but they lack a common foundation about what constitutes a good positional or structural encoding, and what differentiates them. In this paper, we summarize the different types of encodings with a clearer definition and categorize them as being

2022-11-28

Neural Information Processing Systems (Accept)

doi.org

openreview.net

Reincarnating Reinforcement Learning: Reusing Prior Computation to Accelerate Progress

Bellemare Marc-Emmanuel

Learning tabula rasa, that is without any prior knowledge, is the prevalent workflow in reinforcement learning (RL) research. However, RL sy… (see more)stems, when applied to large-scale settings, rarely operate tabula rasa. Such large-scale systems undergo multiple design or algorithmic changes during their development cycle and use ad hoc approaches for incorporating these changes without re-training from scratch, which would have been prohibitively expensive. Additionally, the inefficiency of deep RL typically excludes researchers without access to industrial-scale resources from tackling computationally-demanding problems. To address these issues, we present reincarnating RL as an alternative workflow or class of problem settings, where prior computational work (e.g., learned policies) is reused or transferred between design iterations of an RL agent, or from one RL agent to another. As a step towards enabling reincarnating RL from any agent to any other agent, we focus on the specific setting of efficiently transferring an existing sub-optimal policy to a standalone value-based RL agent. We find that existing approaches fail in this setting and propose a simple algorithm to address their limitations. Equipped with this algorithm, we demonstrate reincarnating RL's gains over tabula rasa RL on Atari 2600 games, a challenging locomotion task, and the real-world problem of navigating stratospheric balloons. Overall, this work argues for an alternative approach to RL research, which we believe could significantly improve real-world RL adoption and help democratize it further. Open-sourced code and trained agents at https://agarwl.github.io/reincarnating_rl.

2022-11-28

Conference on Neural Information Processing Systems (Accept)

doi.org

openreview.net

Revisiting Heterophily For Graph Neural Networks

Sitao Luan

Chenqing Hua

Qincheng Lu

Jiaqi Zhu

Mingde Zhao

Shuyuan Zhang

Xiao-Wen Chang

Doina Precup

Graph Neural Networks (GNNs) extend basic Neural Networks (NNs) by using graph structures based on the relational inductive bias (homophily … (see more)assumption). While GNNs have been commonly believed to outperform NNs in real-world tasks, recent work has identified a non-trivial set of datasets where their performance compared to NNs is not satisfactory. Heterophily has been considered the main cause of this empirical observation and numerous works have been put forward to address it. In this paper, we first revisit the widely used homophily metrics and point out that their consideration of only graph-label consistency is a shortcoming. Then, we study heterophily from the perspective of post-aggregation node similarity and define new homophily metrics, which are potentially advantageous compared to existing ones. Based on this investigation, we prove that some harmful cases of heterophily can be effectively addressed by local diversification operation. Then, we propose the Adaptive Channel Mixing (ACM), a framework to adaptively exploit aggregation, diversification and identity channels node-wisely to extract richer localized information for diverse node heterophily situations. ACM is more powerful than the commonly used uni-channel framework for node classification tasks on heterophilic graphs and is easy to be implemented in baseline GNN layers. When evaluated on 10 benchmark node classification tasks, ACM-augmented baselines consistently achieve significant performance gain, exceeding state-of-the-art GNNs on most tasks without incurring significant computational burden.

2022-11-28

Conference on Neural Information Processing Systems (Accept)

doi.org

openreview.net

Riemannian Diffusion Models

Avishek Joey Bose

Diffusion models are recent state-of-the-art methods for image generation and likelihood estimation. In this work, we generalize continuous-… (see more)time diffusion models to arbitrary Riemannian manifolds and derive a variational framework for likelihood estimation. Computationally, we propose new methods for computing the Riemannian divergence which is needed in the likelihood estimation. Moreover, in generalizing the Euclidean case, we prove that maximizing this variational lower-bound is equivalent to Riemannian score matching. Empirically, we demonstrate the expressive power of Riemannian diffusion models on a wide spectrum of smooth manifolds, such as spheres, tori, hyperboloids, and orthogonal groups. Our proposed method achieves new state-of-the-art likelihoods on all benchmarks.

2022-11-28

Neural Information Processing Systems (Accept)

doi.org

openreview.net

Score-based Denoising Diffusion with Non-Isotropic Gaussian Noise Models

Vikram Voleti

Christopher Pal

Adam Oberman

Generative models based on denoising diffusion techniques have led to an unprecedented increase in the quality and diversity of imagery that… (see more) is now possible to create with neural generative models. However, most contemporary state-of-the-art methods are derived from a standard isotropic Gaussian formulation. In this work we examine the situation where non-isotropic Gaussian distributions are used. We present the key mathematical derivations for creating denoising diffusion models using an underlying non-isotropic Gaussian noise model. We also provide initial experiments with the CIFAR10 dataset to help verify empirically that this more general modelling approach can also yield high-quality samples.

2022-11-28

NeurIPS.cc/2022/Workshop/SBM (poster)

doi.org

openreview.net

Structuring Representations Using Group Invariants

Mehran Shakerinava

Arnab Kumar Mondal

Siamak Ravanbakhsh

2022-11-28

Conference on Neural Information Processing Systems (Accept)

openreview.net