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Recent advances unveiled physical neural networks as promising machine learning platforms, offering faster and more energy-efficient information processing. Compared with extensively-studied optical neural networks, the development of mechanical neural networks (MNNs) remains nascent and faces significant challenges, including heavy computational demands and learning with approximate gradients. Here, we introduce the mechanical analogue of in situ backpropagation to enable highly efficient training of MNNs. We demonstrate that the exact gradient can be obtained locally in MNNs, enabling learning through their immediate vicinity. With the gradient information, we showcase the successful training of MNNs for behavior learning and machine learning tasks, achieving high accuracy in regression and classification. Furthermore, we present the retrainability of MNNs involving task-switching and damage, demonstrating the resilience. Our findings, which integrate the theory for training MNNs and experimental and numerical validations, pave the way for mechanical machine learning hardware and autonomous self-learning material systems.

Simulation of conditioned diffusion processes is an essential tool in inference for stochastic processes, data imputation, generative modelling, and geometric statistics. Whilst simulating diffusion bridge processes is already difficult on Euclidean spaces, when considering diffusion processes on Riemannian manifolds the geometry brings in further complications. In even higher generality, advancing from Riemannian to sub-Riemannian geometries introduces hypoellipticity, and the possibility of finding appropriate explicit approximations for the score of the diffusion process is removed. We handle these challenges and construct a method for bridge simulation on sub-Riemannian manifolds by demonstrating how recent progress in machine learning can be modified to allow for training of score approximators on sub-Riemannian manifolds. Since gradients dependent on the horizontal distribution, we generalise the usual notion of denoising loss to work with non-holonomic frames using a stochastic Taylor expansion, and we demonstrate the resulting scheme both explicitly on the Heisenberg group and more generally using adapted coordinates. We perform numerical experiments exemplifying samples from the bridge process on the Heisenberg group and the concentration of this process for small time.

Deep learning methods are increasingly becoming instrumental as modeling tools in computational neuroscience, employing optimality principles to build bridges between neural responses and perception or behavior. Developing models that adequately represent uncertainty is however challenging for deep learning methods, which often suffer from calibration problems. This constitutes a difficulty in particular when modeling cortical circuits in terms of Bayesian inference, beyond single point estimates such as the posterior mean or the maximum a posteriori. In this work we systematically studied uncertainty representations in latent representations of variational auto-encoders (VAEs), both in a perceptual task from natural images and in two other canonical tasks of computer vision, finding a poor alignment between uncertainty and informativeness or ambiguities in the images. We next showed how a novel approach which we call explaining-away variational auto-encoders (EA-VAEs), fixes these issues, producing meaningful reports of uncertainty in a variety of scenarios, including interpolation, image corruption, and even out-of-distribution detection. We show EA-VAEs may prove useful both as models of perception in computational neuroscience and as inference tools in computer vision.

The use of machine learning algorithms to investigate phase transitions in physical systems is a valuable way to better understand the characteristics of these systems. Neural networks have been used to extract information of phases and phase transitions directly from many-body configurations. However, one limitation of neural networks is that they require the definition of the model architecture and parameters previous to their application, and such determination is itself a difficult problem. In this paper, we investigate for the first time the relationship between the accuracy of neural networks for information of phases and the network configuration (that comprises the architecture and hyperparameters). We formulate the phase analysis as a regression task, address the question of generating data that reflects the different states of the physical system, and evaluate the performance of neural architecture search for this task. After obtaining the optimized architectures, we further implement smart data processing and analytics by means of neuron coverage metrics, assessing the capability of these metrics to estimate phase transitions. Our results identify the neuron coverage metric as promising for detecting phase transitions in physical systems.

Despite the widespread applications of machine learning force field (MLFF) on solids and small molecules, there is a notable gap in applying MLFF to complex liquid electrolytes. In this work, we introduce BAMBOO (ByteDance AI Molecular Simulation Booster), a novel framework for molecular dynamics (MD) simulations, with a demonstration of its capabilities in the context of liquid electrolytes for lithium batteries. We design a physics-inspired graph equivariant transformer architecture as the backbone of BAMBOO to learn from quantum mechanical simulations. Additionally, we pioneer an ensemble knowledge distillation approach and apply it on MLFFs to improve the stability of MD simulations. Finally, we propose the density alignment algorithm to align BAMBOO with experimental measurements. BAMBOO demonstrates state-of-the-art accuracy in predicting key electrolyte properties such as density, viscosity, and ionic conductivity across various solvents and salt combinations. Our current model, trained on more than 15 chemical species, achieves the average density error of 0.01 g/cm$^3$ on various compositions compared with experimental data. Moreover, our model demonstrates transferability to molecules not included in the quantum mechanical dataset. We envision this work as paving the way to a "universal MLFF" capable of simulating properties of common organic liquids.

Successfully addressing a wide variety of tasks is a core ability of autonomous agents, requiring flexibly adapting the underlying decision-making strategies and, as we argue in this work, also adapting the perception modules. An analogical argument would be the human visual system, which uses top-down signals to focus attention determined by the current task. Similarly, we adapt pre-trained large vision models conditioned on specific downstream tasks in the context of multi-task policy learning. We introduce task-conditioned adapters that do not require finetuning any pre-trained weights, combined with a single policy trained with behavior cloning and capable of addressing multiple tasks. We condition the visual adapters on task embeddings, which can be selected at inference if the task is known, or alternatively inferred from a set of example demonstrations. To this end, we propose a new optimization-based estimator. We evaluate the method on a wide variety of tasks from the CortexBench benchmark and show that, compared to existing work, it can be addressed with a single policy. In particular, we demonstrate that adapting visual features is a key design choice and that the method generalizes to unseen tasks given a few demonstrations.

Devising deep latent variable models for multi-modal data has been a long-standing theme in machine learning research. Multi-modal Variational Autoencoders (VAEs) have been a popular generative model class that learns latent representations that jointly explain multiple modalities. Various objective functions for such models have been suggested, often motivated as lower bounds on the multi-modal data log-likelihood or from information-theoretic considerations. To encode latent variables from different modality subsets, Product-of-Experts (PoE) or Mixture-of-Experts (MoE) aggregation schemes have been routinely used and shown to yield different trade-offs, for instance, regarding their generative quality or consistency across multiple modalities. In this work, we consider a variational bound that can tightly approximate the data log-likelihood. We develop more flexible aggregation schemes that generalize PoE or MoE approaches by combining encoded features from different modalities based on permutation-invariant neural networks. Our numerical experiments illustrate trade-offs for multi-modal variational bounds and various aggregation schemes. We show that tighter variational bounds and more flexible aggregation models can become beneficial when one wants to approximate the true joint distribution over observed modalities and latent variables in identifiable models.

In the big data era, integrating diverse data modalities poses significant challenges, particularly in complex fields like healthcare. This paper introduces a new process model for multimodal Data Fusion for Data Mining, integrating embeddings and the Cross-Industry Standard Process for Data Mining with the existing Data Fusion Information Group model. Our model aims to decrease computational costs, complexity, and bias while improving efficiency and reliability. We also propose "disentangled dense fusion", a novel embedding fusion method designed to optimize mutual information and facilitate dense inter-modality feature interaction, thereby minimizing redundant information. We demonstrate the model's efficacy through three use cases: predicting diabetic retinopathy using retinal images and patient metadata, domestic violence prediction employing satellite imagery, internet, and census data, and identifying clinical and demographic features from radiography images and clinical notes. The model achieved a Macro F1 score of 0.92 in diabetic retinopathy prediction, an R-squared of 0.854 and sMAPE of 24.868 in domestic violence prediction, and a macro AUC of 0.92 and 0.99 for disease prediction and sex classification, respectively, in radiological analysis. These results underscore the Data Fusion for Data Mining model's potential to significantly impact multimodal data processing, promoting its adoption in diverse, resource-constrained settings.

In the context of the optimization of rotating electric machines, many different objective functions are of interest and considering this during the optimization is of crucial importance. While evolutionary algorithms can provide a Pareto front straightforwardly and are widely used in this context, derivative-based optimization algorithms can be computationally more efficient. In this case, a Pareto front can be obtained by performing several optimization runs with different weights. In this work, we focus on a free-form shape optimization approach allowing for arbitrary motor geometries. In particular, we propose a way to efficiently obtain Pareto-optimal points by moving along to the Pareto front exploiting a homotopy method based on second order shape derivatives.

Recently, the increasing use of deep reinforcement learning for flow control problems has led to a new area of research, focused on the coupling and the adaptation of the existing algorithms to the control of numerical fluid dynamics environments. Although still in its infancy, the field has seen multiple successes in a short time span, and its fast development pace can certainly be partly imparted to the open-source effort that drives the expansion of the community. Yet, this emerging domain still misses a common ground to (i) ensure the reproducibility of the results, and (ii) offer a proper ad-hoc benchmarking basis. To this end, we propose Beacon, an open-source benchmark library composed of seven lightweight 1D and 2D flow control problems with various characteristics, action and observation space characteristics, and CPU requirements. In this contribution, the seven considered problems are described, and reference control solutions are provided. The sources for the following work are available at //github.com/jviquerat/beacon.