Alex Hernández-García

Salem Lahlou, Tristan Deleu, Pablo Lemos et al. · mila

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.

Alexandre Duval, Victor Schmidt, Santiago Miret et al. · mila

Mitigating the climate crisis requires a rapid transition towards lower-carbon energy. Catalyst materials play a crucial role in the electrochemical reactions involved in numerous industrial processes key to this transition, such as renewable energy storage and electrofuel synthesis. To reduce the energy spent on such activities, we must quickly discover more efficient catalysts to drive electrochemical reactions. Machine learning (ML) holds the potential to efficiently model materials properties from large amounts of data, accelerating electrocatalyst design. The Open Catalyst Project OC20 dataset was constructed to that end. However, ML models trained on OC20 are still neither scalable nor accurate enough for practical applications. In this paper, we propose task-specific innovations applicable to most architectures, enhancing both computational efficiency and accuracy. This includes improvements in (1) the graph creation step, (2) atom representations, (3) the energy prediction head, and (4) the force prediction head. We describe these contributions, referred to as PhAST, and evaluate them thoroughly on multiple architectures. Overall, PhAST improves energy MAE by 4 to 42$\%$ while dividing compute time by 3 to 8$\times$ depending on the targeted task/model. PhAST also enables CPU training, leading to 40$\times$ speedups in highly parallelized settings. Python package: \url{https://phast.readthedocs.io}.

Alexandra Volokhova, Michał Koziarski, Alex Hernández-García et al.

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.

Félix Therrien, Jamal Abou Haibeh, Divya Sharma et al.

Solid-state electrolyte batteries are expected to replace liquid electrolyte lithium-ion batteries in the near future thanks to their higher theoretical energy density and improved safety. However, their adoption is currently hindered by their lower effective ionic conductivity, a quantity that governs charge and discharge rates. Identifying highly ion-conductive materials using conventional theoretical calculations and experimental validation is both time-consuming and resource-intensive. While machine learning holds the promise to expedite this process, relevant ionic conductivity and structural data is scarce. Here, we present OBELiX, a database of $\sim$600 synthesized solid electrolyte materials and their experimentally measured room temperature ionic conductivities gathered from literature and curated by domain experts. Each material is described by their measured composition, space group and lattice parameters. A full-crystal description in the form of a crystallographic information file (CIF) is provided for $\sim$320 structures for which atomic positions were available. We discuss various statistics and features of the dataset and provide training and testing splits carefully designed to avoid data leakage. Finally, we benchmark seven existing ML models on the task of predicting ionic conductivity and discuss their performance. The goal of this work is to facilitate the use of machine learning for solid-state electrolyte materials discovery.

Abdessamad El-Kabid, Loubna Benabbou, Redouane Lguensat et al.

Accurate modeling of physical systems governed by partial differential equations is a central challenge in scientific computing. In oceanography, high-resolution current data are critical for coastal management, environmental monitoring, and maritime safety. However, available satellite products, such as Copernicus data for sea water velocity at ~0.08 degrees spatial resolution and global ocean models, often lack the spatial granularity required for detailed local analyses. In this work, we (a) introduce a supervised deep learning framework based on neural operators for solving PDEs and providing arbitrary resolution solutions, and (b) propose downscaling models with an application to Copernicus ocean current data. Additionally, our method can model surrogate PDEs and predict solutions at arbitrary resolution, regardless of the input resolution. We evaluated our model on real-world Copernicus ocean current data and synthetic Navier-Stokes simulation datasets.

Alex Hernández-García, Peter König

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.

Alex Hernández-García, Peter König, Tim C. Kietzmann

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.

Alex Hernández-García, Peter König

Contrary to most machine learning models, modern deep artificial neural networks typically include multiple components that contribute to regularization. Despite the fact that some (explicit) regularization techniques, such as weight decay and dropout, require costly fine-tuning of sensitive hyperparameters, the interplay between them and other elements that provide implicit regularization is not well understood yet. Shedding light upon these interactions is key to efficiently using computational resources and may contribute to solving the puzzle of generalization in deep learning. Here, we first provide formal definitions of explicit and implicit regularization that help understand essential differences between techniques. Second, we contrast data augmentation with weight decay and dropout. Our results show that visual object categorization models trained with data augmentation alone achieve the same performance or higher than models trained also with weight decay and dropout, as is common practice. We conclude that the contribution on generalization of weight decay and dropout is not only superfluous when sufficient implicit regularization is provided, but also such techniques can dramatically deteriorate the performance if the hyperparameters are not carefully tuned for the architecture and data set. In contrast, data augmentation systematically provides large generalization gains and does not require hyperparameter re-tuning. In view of our results, we suggest to optimize neural networks without weight decay and dropout to save computational resources, hence carbon emissions, and focus more on data augmentation and other inductive biases to improve performance and robustness.

Alex Hernández-García, Peter König

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.