Ruoxi Sun

Luke Metz, Niru Maheswaranathan, Ruoxi Sun et al.

We present TaskSet, a dataset of tasks for use in training and evaluating optimizers. TaskSet is unique in its size and diversity, containing over a thousand tasks ranging from image classification with fully connected or convolutional neural networks, to variational autoencoders, to non-volume preserving flows on a variety of datasets. As an example application of such a dataset we explore meta-learning an ordered list of hyperparameters to try sequentially. By learning this hyperparameter list from data generated using TaskSet we achieve large speedups in sample efficiency over random search. Next we use the diversity of the TaskSet and our method for learning hyperparameter lists to empirically explore the generalization of these lists to new optimization tasks in a variety of settings including ImageNet classification with Resnet50 and LM1B language modeling with transformers. As part of this work we have opensourced code for all tasks, as well as ~29 million training curves for these problems and the corresponding hyperparameters.

Niru Maheswaranathan, David Sussillo, Luke Metz et al.

Learned optimizers are algorithms that can themselves be trained to solve optimization problems. In contrast to baseline optimizers (such as momentum or Adam) that use simple update rules derived from theoretical principles, learned optimizers use flexible, high-dimensional, nonlinear parameterizations. Although this can lead to better performance in certain settings, their inner workings remain a mystery. How is a learned optimizer able to outperform a well tuned baseline? Has it learned a sophisticated combination of existing optimization techniques, or is it implementing completely new behavior? In this work, we address these questions by careful analysis and visualization of learned optimizers. We study learned optimizers trained from scratch on three disparate tasks, and discover that they have learned interpretable mechanisms, including: momentum, gradient clipping, learning rate schedules, and a new form of learning rate adaptation. Moreover, we show how the dynamics of learned optimizers enables these behaviors. Our results help elucidate the previously murky understanding of how learned optimizers work, and establish tools for interpreting future learned optimizers.

Li Li, Stephan Hoyer, Ryan Pederson et al.

Including prior knowledge is important for effective machine learning models in physics, and is usually achieved by explicitly adding loss terms or constraints on model architectures. Prior knowledge embedded in the physics computation itself rarely draws attention. We show that solving the Kohn-Sham equations when training neural networks for the exchange-correlation functional provides an implicit regularization that greatly improves generalization. Two separations suffice for learning the entire one-dimensional H$_2$ dissociation curve within chemical accuracy, including the strongly correlated region. Our models also generalize to unseen types of molecules and overcome self-interaction error.

Ruoxi Sun, Hanjun Dai, Li Li et al.

Retrosynthesis -- the process of identifying a set of reactants to synthesize a target molecule -- is of vital importance to material design and drug discovery. Existing machine learning approaches based on language models and graph neural networks have achieved encouraging results. In this paper, we propose a framework that unifies sequence- and graph-based methods as energy-based models (EBMs) with different energy functions. This unified perspective provides critical insights about EBM variants through a comprehensive assessment of performance. Additionally, we present a novel dual variant within the framework that performs consistent training over Bayesian forward- and backward-prediction by constraining the agreement between the two directions. This model improves state-of-the-art performance by 9.6% for template-free approaches where the reaction type is unknown.