Towards equilibrium molecular conformation generation with GFlowNets

Sampling diverse, thermodynamically feasible molecular conformations plays a crucial role in predicting properties of a molecule. In this paper we propose to use GFlowNet for sampling conformations of small molecules from the Boltzmann distribution, as determined by the molecule's energy. The proposed approach can be used in combination with energy estimation methods of different fidelity and discovers a diverse set of low-energy conformations for highly flexible drug-like molecules. We demonstrate that GFlowNet can reproduce molecular potential energy surfaces by sampling proportionally to the Boltzmann distribution.

A theory of continuous generative flow networks

Generative flow networks (GFlowNets) are amortized variational inference algorithms that are trained to sample from unnormalized target distributions over compositional objects. A key limitation of GFlowNets until this time has been that they are restricted to discrete spaces. We present a theory for generalized GFlowNets, which encompasses both existing discrete GFlowNets and ones with continuous or hybrid state spaces, and perform experiments with two goals in mind. First, we illustrate critical points of the theory and the importance of various assumptions. Second, we empirically demonstrate how observations about discrete GFlowNets transfer to the continuous case and show strong results compared to non-GFlowNet baselines on several previously studied tasks. This work greatly widens the perspectives for the application of GFlowNets in probabilistic inference and various modeling settings.

PhAST: Physics-Aware, Scalable, and Task-specific GNNs for Accelerated Catalyst Design

Mitigating the climate crisis requires a rapid transition towards lower carbon energy. Catalyst materials play a crucial role in the electrochemical reactions involved in a great number of industrial processes key to this transition, such as renewable energy storage and electrofuel synthesis. To reduce the amount of energy spent on such processes, we must quickly discover more efficient catalysts to drive the electrochemical reactions. Machine learning (ML) holds the potential to efficiently model the properties of materials from large amounts of data, and thus to accelerate electrocatalyst design. The Open Catalyst Project OC20 data set was constructed to that end. However, most existing ML models trained on OC20 are still neither scalable nor accurate enough for practical applications. Here, we propose several task-specific innovations, applicable to most architectures, which increase both computational efficiency and accuracy. In particular, we propose improvements in (1) the graph creation step, (2) atom representations and (3) the energy prediction head. We describe these contributions and evaluate them on several architectures, showing up to 5$\times$ reduction in inference time without sacrificing accuracy.

Further advantages of data augmentation on convolutional neural networks

Data augmentation is a popular technique largely used to enhance the training of convolutional neural networks. Although many of its benefits are well known by deep learning researchers and practitioners, its implicit regularization effects, as compared to popular explicit regularization techniques, such as weight decay and dropout, remain largely unstudied. As a matter of fact, convolutional neural networks for image object classification are typically trained with both data augmentation and explicit regularization, assuming the benefits of all techniques are complementary. In this paper, we systematically analyze these techniques through ablation studies of different network architectures trained with different amounts of training data. Our results unveil a largely ignored advantage of data augmentation: networks trained with just data augmentation more easily adapt to different architectures and amount of training data, as opposed to weight decay and dropout, which require specific fine-tuning of their hyperparameters.

Learning robust visual representations using data augmentation invariance

Deep convolutional neural networks trained for image object categorization have shown remarkable similarities with representations found across the primate ventral visual stream. Yet, artificial and biological networks still exhibit important differences. Here we investigate one such property: increasing invariance to identity-preserving image transformations found along the ventral stream. Despite theoretical evidence that invariance should emerge naturally from the optimization process, we present empirical evidence that the activations of convolutional neural networks trained for object categorization are not robust to identity-preserving image transformations commonly used in data augmentation. As a solution, we propose data augmentation invariance, an unsupervised learning objective which improves the robustness of the learned representations by promoting the similarity between the activations of augmented image samples. Our results show that this approach is a simple, yet effective and efficient (10 % increase in training time) way of increasing the invariance of the models while obtaining similar categorization performance.

Data augmentation instead of explicit regularization

Modern deep artificial neural networks have achieved impressive results through models with very large capacity---compared to the number of training examples---that control overfitting with the help of different forms of regularization. Regularization can be implicit, as is the case of stochastic gradient descent and parameter sharing in convolutional layers, or explicit. Most common explicit regularization techniques, such as weight decay and dropout, reduce the effective capacity of the model and typically require the use of deeper and wider architectures to compensate for the reduced capacity. Although these techniques have been proven successful in terms of improved generalization, they seem to waste capacity. In contrast, data augmentation techniques do not reduce the effective capacity and improve generalization by increasing the number of training examples. In this paper we systematically analyze the effect of data augmentation on some popular architectures and conclude that data augmentation alone---without any other explicit regularization techniques---can achieve the same performance or higher as regularized models, especially when training with fewer examples, and exhibits much higher adaptability to changes in the architecture.

Do deep nets really need weight decay and dropout?

The impressive success of modern deep neural networks on computer vision tasks has been achieved through models of very large capacity compared to the number of available training examples. This overparameterization is often said to be controlled with the help of different regularization techniques, mainly weight decay and dropout. However, since these techniques reduce the effective capacity of the model, typically even deeper and wider architectures are required to compensate for the reduced capacity. Therefore, there seems to be a waste of capacity in this practice. In this paper we build upon recent research that suggests that explicit regularization may not be as important as widely believed and carry out an ablation study that concludes that weight decay and dropout may not be necessary for object recognition if enough data augmentation is introduced.