Geometric Deep Learning is a term for approaches considering ML problems from the perspectives of symmetry and invariance. It provides a common blueprint for CNNs, GNNs, and Transformers. Here, we study the history of GDL from ancient Greek geometry to Graph Neural Networks.

ShiftMatch is inspired by the training-data-dependent "EmpCov" priors from Izmailov et al. (2021a), and efficiently matches test-time spatial correlations to those at training time. Critically, ShiftMatch is designed to leave the neural network's training time likelihood unchanged, allowing it to use publicly available samples from pre-trained BNNs. Using pre-trained HMC samples, ShiftMatch gives strong performance improvements on CIFAR-10-C, outperforms EmpCov priors (though ShiftMatch uses extra information from a minibatch of corrupted test points), and is perhaps the first Bayesian method capable of convincingly outperforming plain deep ensembles. Neural networks are increasingly being deployed in real-world, safety-critical settings such as selfdriving cars (Bojarski et al., 2016) and medical imaging (Esteva et al., 2017). BNNs are indeed highly effective at improving uncertainty estimation in the in-distribution setting, where the train and test distributions are equal (Zhang et al., 2019; Izmailov et al., 2021b). Critically, we also need to continue to perform effectively (or at least degrade gracefully) when presented with corrupted inputs. Superficially, BNNs seem like a good choice for this setting: we would hope they would give more uncertainty in regions far from the training data, and thus degrade gracefully as inputs become gradually more corrupted, and thus diverge from the training data. However, recent work has highlighted that BNNs including with gold-standard Hamiltonian Monte Carlo (HMC) inference can fail to generalise to corrupted images, potentially performing worse than ensembles (Lakshminarayanan et al., 2017; Ovadia et al., 2019; Izmailov et al., 2021a;b). Izmailov et al. (2021a) gave a key intuition as to why this failure might occur. In particular, consider directions in input space with zero variance under the training data.

Modelling stockpile is a key factor of a project economic and operation in mining, because not all the mined ores are not able to mill for many reasons. Further, the financial value of the ore in the stockpile needs to be reflected on the balance sheet. Therefore, automatically tracking the frontiers of the stockpile facilitates the mine scheduling engineers to calculate the tonnage of the ore remaining in the stockpile. This paper suggests how the dynamic of stockpile shape changes caused by dumping and reclaiming operations can be inferred using polygon models. The presented work also demonstrates how the geometry of stockpiles can be inferred in the absence of reclaimed bucket information, in which case the reclaim polygons are established using the diggers GPS positional data at the time of truck loading. This work further compares two polygon models for creating 2D shapes.

The Targeted Free Energy Perturbation (TFEP) method aims to overcome the time-consuming and computer-intensive stratification process of standard methods for estimating the free energy difference between two states. To achieve this, TFEP uses a mapping function between the high-dimensional probability densities of these states. The bijectivity and invertibility of normalizing flow neural networks fulfill the requirements for serving as such a mapping function. Despite its theoretical potential for free energy calculations, TFEP has not yet been adopted in practice due to challenges in entropy correction, limitations in energy-based training, and mode collapse when learning density functions of larger systems with a high number of degrees of freedom. In this study, we expand flow-based TFEP to systems with variable number of atoms in the two states of consideration by exploring the theoretical basis of entropic contributions of dummy atoms, and validate our reasoning with analytical derivations for a model system containing coupled particles. We also extend the TFEP framework to handle systems of hybrid topology, propose auxiliary additions to improve the TFEP architecture, and demonstrate accurate predictions of relative free energy differences for large molecular systems. Our results provide the first practical application of the fast and accurate deep learning-based TFEP method for biomolecules and introduce it as a viable free energy estimation method within the context of drug design.

The combined power of AI and robotics is revolutionizing mobility and manufacturing. Automated vehicles, airplanes, people movers, and warehouse robots are improving in their range, flexibility, situational awareness, and intelligence, while better technology, a hunger for increased productivity and efficiency, and the pressures of covid-19 lockdowns have fueled investment in autonomous systems. In 2020 and…

We investigate the robustness of vision transformers (ViTs) through the lens of their special patch-based architectural structure, i.e., they process an image as a sequence of image patches. We find that ViTs are surprisingly insensitive to patch-based transformations, even when the transformation largely destroys the original semantics and makes the image unrecognizable by humans. This indicates that ViTs heavily use features that survived such transformations but are generally not indicative of the semantic class to humans. Further investigations show that these features are useful but non-robust, as ViTs trained on them can achieve high in-distribution accuracy, but break down under distribution shifts. From this understanding, we ask: can training the model to rely less on these features improve ViT robustness and out-of-distribution performance? We use the images transformed with our patch-based operations as negatively augmented views and offer losses to regularize the training away from using non-robust features. This is a complementary view to existing research that mostly focuses on augmenting inputs with semantic-preserving transformations to enforce models' invariance. We show that patch-based negative augmentation consistently improves robustness of ViTs across a wide set of ImageNet based robustness benchmarks. Furthermore, we find our patch-based negative augmentation are complementary to traditional (positive) data augmentation, and together boost the performance further.

More than one hundred benchmarks have been developed to test the commonsense knowledge and commonsense reasoning abilities of artificial intelligence (AI) systems. However, these benchmarks are often flawed and many aspects of common sense remain untested. Consequently, we do not currently have any reliable way of measuring to what extent existing AI systems have achieved these abilities. This paper surveys the development and uses of AI commonsense benchmarks. We discuss the nature of common sense; the role of common sense in AI; the goals served by constructing commonsense benchmarks; and desirable features of commonsense benchmarks. We analyze the common flaws in benchmarks, and we argue that it is worthwhile to invest the work needed ensure that benchmark examples are consistently high quality. We survey the various methods of constructing commonsense benchmarks. We enumerate 139 commonsense benchmarks that have been developed: 102 text-based, 18 image-based, 12 video based, and 7 simulated physical environments. We discuss the gaps in the existing benchmarks and aspects of commonsense reasoning that are not addressed in any existing benchmark. We conclude with a number of recommendations for future development of commonsense AI benchmarks.

Whether they're thick and fluffy or thin and crispy at the edges, every household will have a favourite style of pancake this Shrove Tuesday. But whatever your preference, it's not just a case of mixing flour, eggs and milk and pouring the mixture into a pan. Science tells us that several additions to the batter and a few important preparation tips will get the most delectable results. Adding both an acid and an alkali to your batter is essential if you want fluffy pancakes, while butter will help create a delicious browning reaction – but don't overbeat your batter or the results will be too tough. London experts have already used AI to identify the ultimate pancake recipe that lists seven ingredients – flour, sugar, baking powder, salt, milk, butter and eggs.

Multi-variate soft sensor seeks accurate estimation of multiple quality variables using measurable process variables, which have emerged as a key factor in improving the quality of industrial manufacturing. The current progress stays in some direct applications of multitask network architectures; however, there are two fundamental issues remain yet to be investigated with these approaches: (1) negative transfer, where sharing representations despite the difference of discriminate representations for different objectives degrades performance; (2) seesaw phenomenon, where the optimizer focuses on one dominant yet simple objective at the expense of others. In this study, we reformulate the multi-variate soft sensor to a multi-objective problem, to address both issues and advance state-of-the-art performance. To handle the negative transfer issue, we first propose an Objective-aware Mixture-of-Experts (OMoE) module, utilizing objective-specific and objective-shared experts for parameter sharing while maintaining the distinction between objectives. To address the seesaw phenomenon, we then propose a Pareto Objective Routing (POR) module, adjusting the weights of learning objectives dynamically to achieve the Pareto optimum, with solid theoretical supports. We further present a Task-aware Mixture-of-Experts framework for achieving the Pareto optimum (TMoE-P) in multi-variate soft sensor, which consists of a stacked OMoE module and a POR module. We illustrate the efficacy of TMoE-P with an open soft sensor benchmark, where TMoE-P effectively alleviates the negative transfer and seesaw issues and outperforms the baseline models.

We introduce GAUCHE, a library for GAUssian processes in CHEmistry. Gaussian processes have long been a cornerstone of probabilistic machine learning, affording particular advantages for uncertainty quantification and Bayesian optimisation. Extending Gaussian processes to chemical representations, however, is nontrivial, necessitating kernels defined over structured inputs such as graphs, strings and bit vectors. By defining such kernels in GAUCHE, we seek to open the door to powerful tools for uncertainty quantification and Bayesian optimisation in chemistry. Motivated by scenarios frequently encountered in experimental chemistry, we showcase applications for GAUCHE in molecular discovery and chemical reaction optimisation. The codebase is made available at https://github.com/leojklarner/gauche