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.
Moksh Jain, Sharath Chandra Raparthy, Alex Hernandez-Garcia et al. · mila
We study the problem of generating diverse candidates in the context of Multi-Objective Optimization. In many applications of machine learning such as drug discovery and material design, the goal is to generate candidates which simultaneously optimize a set of potentially conflicting objectives. Moreover, these objectives are often imperfect evaluations of some underlying property of interest, making it important to generate diverse candidates to have multiple options for expensive downstream evaluations. We propose Multi-Objective GFlowNets (MOGFNs), a novel method for generating diverse Pareto optimal solutions, based on GFlowNets. We introduce two variants of MOGFNs: MOGFN-PC, which models a family of independent sub-problems defined by a scalarization function, with reward-conditional GFlowNets, and MOGFN-AL, which solves a sequence of sub-problems defined by an acquisition function in an active learning loop. Our experiments on wide variety of synthetic and benchmark tasks demonstrate advantages of the proposed methods in terms of the Pareto performance and importantly, improved candidate diversity, which is the main contribution of this work.
Moksh Jain, Tristan Deleu, Jason Hartford et al. · mila
Tackling the most pressing problems for humanity, such as the climate crisis and the threat of global pandemics, requires accelerating the pace of scientific discovery. While science has traditionally relied on trial and error and even serendipity to a large extent, the last few decades have seen a surge of data-driven scientific discoveries. However, in order to truly leverage large-scale data sets and high-throughput experimental setups, machine learning methods will need to be further improved and better integrated in the scientific discovery pipeline. A key challenge for current machine learning methods in this context is the efficient exploration of very large search spaces, which requires techniques for estimating reducible (epistemic) uncertainty and generating sets of diverse and informative experiments to perform. This motivated a new probabilistic machine learning framework called GFlowNets, which can be applied in the modeling, hypotheses generation and experimental design stages of the experimental science loop. GFlowNets learn to sample from a distribution given indirectly by a reward function corresponding to an unnormalized probability, which enables sampling diverse, high-reward candidates. GFlowNets can also be used to form efficient and amortized Bayesian posterior estimators for causal models conditioned on the already acquired experimental data. Having such posterior models can then provide estimators of epistemic uncertainty and information gain that can drive an experimental design policy. Altogether, here we will argue that GFlowNets can become a valuable tool for AI-driven scientific discovery, especially in scenarios of very large candidate spaces where we have access to cheap but inaccurate measurements or to expensive but accurate measurements. This is a common setting in the context of drug and material discovery, which we use as examples throughout the paper.
Alex Hernandez-Garcia, Nikita Saxena, Moksh Jain et al. · mila
In the last decades, the capacity to generate large amounts of data in science and engineering applications has been growing steadily. Meanwhile, machine learning has progressed to become a suitable tool to process and utilise the available data. Nonetheless, many relevant scientific and engineering problems present challenges where current machine learning methods cannot yet efficiently leverage the available data and resources. For example, in scientific discovery, we are often faced with the problem of exploring very large, structured and high-dimensional spaces. Moreover, the high fidelity, black-box objective function is often very expensive to evaluate. Progress in machine learning methods that can efficiently tackle such challenges would help accelerate currently crucial areas such as drug and materials discovery. In this paper, we propose a multi-fidelity active learning algorithm with GFlowNets as a sampler, to efficiently discover diverse, high-scoring candidates where multiple approximations of the black-box function are available at lower fidelity and cost. Our evaluation on molecular discovery tasks shows that multi-fidelity active learning with GFlowNets can discover high-scoring candidates at a fraction of the budget of its single-fidelity counterpart while maintaining diversity, unlike RL-based alternatives. These results open new avenues for multi-fidelity active learning to accelerate scientific discovery and engineering design.
Paula Harder, Alex Hernandez-Garcia, Venkatesh Ramesh et al. · mila
The availability of reliable, high-resolution climate and weather data is important to inform long-term decisions on climate adaptation and mitigation and to guide rapid responses to extreme events. Forecasting models are limited by computational costs and, therefore, often generate coarse-resolution predictions. Statistical downscaling, including super-resolution methods from deep learning, can provide an efficient method of upsampling low-resolution data. However, despite achieving visually compelling results in some cases, such models frequently violate conservation laws when predicting physical variables. In order to conserve physical quantities, here we introduce methods that guarantee statistical constraints are satisfied by a deep learning downscaling model, while also improving their performance according to traditional metrics. We compare different constraining approaches and demonstrate their applicability across different neural architectures as well as a variety of climate and weather data sets. Besides enabling faster and more accurate climate predictions through downscaling, we also show that our novel methodologies can improve super-resolution for satellite data and natural images data sets.
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.
Jose González-Abad, Álex Hernández-García, Paula Harder et al. · mila
Global Climate Models (GCMs) are the primary tool to simulate climate evolution and assess the impacts of climate change. However, they often operate at a coarse spatial resolution that limits their accuracy in reproducing local-scale phenomena. Statistical downscaling methods leveraging deep learning offer a solution to this problem by approximating local-scale climate fields from coarse variables, thus enabling regional GCM projections. Typically, climate fields of different variables of interest are downscaled independently, resulting in violations of fundamental physical properties across interconnected variables. This study investigates the scope of this problem and, through an application on temperature, lays the foundation for a framework introducing multi-variable hard constraints that guarantees physical relationships between groups of downscaled climate variables.
Machine learning (ML) requires using energy to carry out computations during the model training process. The generation of this energy comes with an environmental cost in terms of greenhouse gas emissions, depending on quantity used and the energy source. Existing research on the environmental impacts of ML has been limited to analyses covering a small number of models and does not adequately represent the diversity of ML models and tasks. In the current study, we present a survey of the carbon emissions of 95 ML models across time and different tasks in natural language processing and computer vision. We analyze them in terms of the energy sources used, the amount of CO2 emissions produced, how these emissions evolve across time and how they relate to model performance. We conclude with a discussion regarding the carbon footprint of our field and propose the creation of a centralized repository for reporting and tracking these emissions.
Inverse design of short single-stranded RNA and DNA sequences (aptamers) is the task of finding sequences that satisfy a set of desired criteria. Relevant criteria may be, for example, the presence of specific folding motifs, binding to molecular ligands, sensing properties, etc. Most practical approaches to aptamer design identify a small set of promising candidate sequences using high-throughput experiments (e.g. SELEX), and then optimize performance by introducing only minor modifications to the empirically found candidates. Sequences that possess the desired properties but differ drastically in chemical composition will add diversity to the search space and facilitate the discovery of useful nucleic acid aptamers. Systematic diversification protocols are needed. Here we propose to use an unsupervised machine learning model known as the Potts model to discover new, useful sequences with controllable sequence diversity. We start by training a Potts model using the maximum entropy principle on a small set of empirically identified sequences unified by a common feature. To generate new candidate sequences with a controllable degree of diversity, we take advantage of the model's spectral feature: an energy bandgap separating sequences that are similar to the training set from those that are distinct. By controlling the Potts energy range that is sampled, we generate sequences that are distinct from the training set yet still likely to have the encoded features. To demonstrate performance, we apply our approach to design diverse pools of sequences with specified secondary structure motifs in 30-mer RNA and DNA aptamers.
Alvaro Carbonero, Alexandre Duval, Victor Schmidt et al.
The use of machine learning for material property prediction and discovery has traditionally centered on graph neural networks that incorporate the geometric configuration of all atoms. However, in practice not all this information may be readily available, e.g.~when evaluating the potentially unknown binding of adsorbates to catalyst. In this paper, we investigate whether it is possible to predict a system's relaxed energy in the OC20 dataset while ignoring the relative position of the adsorbate with respect to the electro-catalyst. We consider SchNet, DimeNet++ and FAENet as base architectures and measure the impact of four modifications on model performance: removing edges in the input graph, pooling independent representations, not sharing the backbone weights and using an attention mechanism to propagate non-geometric relative information. We find that while removing binding site information impairs accuracy as expected, modified models are able to predict relaxed energies with remarkably decent MAE. Our work suggests future research directions in accelerated materials discovery where information on reactant configurations can be reduced or altogether omitted.
Artificial intelligence (AI) technologies are increasingly used in modern weapons systems. Notably, these systems have recently been involved in mass killings and destruction at scale. Furthermore, there is currently a strong interest and competition among powerful players to accelerate the proliferation of weapons with automated or AI-based components, a phenomenon known as AI arms race. This competition poses a risk of causing even more deaths and devastation in the future, as well as increased power and wealth inequality. In this work, we aim to shed light on the role of AI researchers as implicated subjects in the harms caused by weapons enabled by AI technologies. We investigate and discuss the specifics of this implication and explore ways to transfigure this position of implication into one of differentiated, long-distance solidarity with the victims of technologically fortified injustices.
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.
Alex Hernandez-Garcia, Alexandra Volokhova, Ezekiel Williams et al.
The accelerated development, deployment and adoption of artificial intelligence systems has been fuelled by the increasing involvement of big tech. This has been accompanied by increasing ethical concerns and intensified societal and environmental impacts. In this article, we review and discuss how these phenomena are deeply entangled. First, we examine the growing and disproportionate influence of big tech in AI research and argue that its drive for scaling and general-purpose systems is fundamentally at odds with the responsible, ethical, and sustainable development of AI. Second, we review key current environmental and societal negative impacts of AI and trace their connections to big tech and its underlying economic incentives. Finally, we argue that while it is important to develop technical and regulatory approaches to these challenges, these alone are insufficient to counter the distortion introduced by big tech's influence. We thus review and propose alternative strategies that build on the responsibility of implicated actors and collective action.
Lena Podina, Christina Humer, Alexandre Duval et al.
Efficient and inexpensive energy storage is essential for accelerating the adoption of renewable energy and ensuring a stable supply, despite fluctuations in sources such as wind and solar. Electrocatalysts play a key role in hydrogen energy storage (HES), allowing the energy to be stored as hydrogen. However, the development of affordable and high-performance catalysts for this process remains a significant challenge. We introduce Catalyst GFlowNet, a generative model that leverages machine learning-based predictors of formation and adsorption energy to design crystal surfaces that act as efficient catalysts. We demonstrate the performance of the model through a proof-of-concept application to the hydrogen evolution reaction, a key reaction in HES, for which we successfully identified platinum as the most efficient known catalyst. In future work, we aim to extend this approach to the oxygen evolution reaction, where current optimal catalysts are expensive metal oxides, and open the search space to discover new materials. This generative modeling framework offers a promising pathway for accelerating the search for novel and efficient catalysts.
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.
Paula Harder, Luca Schmidt, Francis Pelletier et al. · mila
Earth System Models (ESM) are our main tool for projecting the impacts of climate change. However, running these models at sufficient resolution for local-scale risk-assessments is not computationally feasible. Deep learning-based super-resolution models offer a promising solution to downscale ESM outputs to higher resolutions by learning from data. Yet, due to regional variations in climatic processes, these models typically require retraining for each geographical area-demanding high-resolution observational data, which is unevenly available across the globe. This highlights the need to assess how well these models generalize across geographic regions. To address this, we introduce RainShift, a dataset and benchmark for evaluating downscaling under geographic distribution shifts. We evaluate state-of-the-art downscaling approaches including GANs and diffusion models in generalizing across data gaps between the Global North and Global South. Our findings reveal substantial performance drops in out-of-distribution regions, depending on model and geographic area. While expanding the training domain generally improves generalization, it is insufficient to overcome shifts between geographically distinct regions. We show that addressing these shifts through, for example, data alignment can improve spatial generalization. Our work advances the global applicability of downscaling methods and represents a step toward reducing inequities in access to high-resolution climate information.
Qidong Yang, Alex Hernandez-Garcia, Paula Harder et al.
Climate simulations are essential in guiding our understanding of climate change and responding to its effects. However, it is computationally expensive to resolve complex climate processes at high spatial resolution. As one way to speed up climate simulations, neural networks have been used to downscale climate variables from fast-running low-resolution simulations, but high-resolution training data are often unobtainable or scarce, greatly limiting accuracy. In this work, we propose a downscaling method based on the Fourier neural operator. It trains with data of a small upsampling factor and then can zero-shot downscale its input to arbitrary unseen high resolution. Evaluated both on ERA5 climate model data and on the Navier-Stokes equation solution data, our downscaling model significantly outperforms state-of-the-art convolutional and generative adversarial downscaling models, both in standard single-resolution downscaling and in zero-shot generalization to higher upsampling factors. Furthermore, we show that our method also outperforms state-of-the-art data-driven partial differential equation solvers on Navier-Stokes equations. Overall, our work bridges the gap between simulation of a physical process and interpolation of low-resolution output, showing that it is possible to combine both approaches and significantly improve upon each other.
Victor Schmidt, Alexandra Sasha Luccioni, Mélisande Teng et al.
Climate change is a major threat to humanity, and the actions required to prevent its catastrophic consequences include changes in both policy-making and individual behaviour. However, taking action requires understanding the effects of climate change, even though they may seem abstract and distant. Projecting the potential consequences of extreme climate events such as flooding in familiar places can help make the abstract impacts of climate change more concrete and encourage action. As part of a larger initiative to build a website that projects extreme climate events onto user-chosen photos, we present our solution to simulate photo-realistic floods on authentic images. To address this complex task in the absence of suitable training data, we propose ClimateGAN, a model that leverages both simulated and real data for unsupervised domain adaptation and conditional image generation. In this paper, we describe the details of our framework, thoroughly evaluate components of our architecture and demonstrate that our model is capable of robustly generating photo-realistic flooding.
Interdisciplinary research is often at the core of scientific progress. This dissertation explores some advantageous synergies between machine learning, cognitive science and neuroscience. In particular, this thesis focuses on vision and images. The human visual system has been widely studied from both behavioural and neuroscientific points of view, as vision is the dominant sense of most people. In turn, machine vision has also been an active area of research, currently dominated by the use of artificial neural networks. This work focuses on learning representations that are more aligned with visual perception and the biological vision. For that purpose, I have studied tools and aspects from cognitive science and computational neuroscience, and attempted to incorporate them into machine learning models of vision. A central subject of this dissertation is data augmentation, a commonly used technique for training artificial neural networks to augment the size of data sets through transformations of the images. Although often overlooked, data augmentation implements transformations that are perceptually plausible, since they correspond to the transformations we see in our visual world -- changes in viewpoint or illumination, for instance. Furthermore, neuroscientists have found that the brain invariantly represents objects under these transformations. Throughout this dissertation, I use these insights to analyse data augmentation as a particularly useful inductive bias, a more effective regularisation method for artificial neural networks, and as the framework to analyse and improve the invariance of vision models to perceptually plausible transformations. Overall, this work aims to shed more light on the properties of data augmentation and demonstrate the potential of interdisciplinary research.
The renaissance of artificial neural networks was catalysed by the success of classification models, tagged by the community with the broader term supervised learning. The extraordinary results gave rise to a hype loaded with ambitious promises and overstatements. Soon the community realised that the success owed much to the availability of thousands of labelled examples and supervised learning went, for many, from glory to shame: Some criticised deep learning as a whole and others proclaimed that the way forward had to be alternatives to supervised learning: predictive, unsupervised, semi-supervised and, more recently, self-supervised learning. However, all these seem brand names, rather than actual categories of a theoretically grounded taxonomy. Moreover, the call to banish supervised learning was motivated by the questionable claim that humans learn with little or no supervision and are capable of robust out-of-distribution generalisation. Here, we review insights about learning and supervision in nature, revisit the notion that learning and generalisation are not possible without supervision or inductive biases and argue that we will make better progress if we just call it by its name.
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.
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.
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.