Manifold learning flows are a class of generative modelling techniques that assume a low-dimensional manifold description of the data. The embedding of such manifold into the high-dimensional space of the data is achieved via learnable invertible transformations. Therefore, once the manifold is properly aligned via a reconstruction loss, the probability density is tractable on the manifold and maximum likelihood can be used optimize the network parameters. Naturally, the lower-dimensional representation of the data requires an injective-mapping. Recent approaches were able to enforce that density aligns with the modelled manifold, while efficiently calculating the density volume-change term when embedding to the higher-dimensional space. However, unless the injective-mapping is analytically predefined, the learned manifold is not necessarily an efficient representation of the data. Namely, the latent dimensions of such models frequently learn an entangled intrinsic basis with degenerate information being stored in each dimension. Alternatively, if a locally orthogonal and/or sparse basis is to be learned, here coined canonical intrinsic basis, it can serve in learning a more compact latent space representation. Towards this end, we propose a canonical manifold learning flow method, where a novel optimization objective enforces the transformation matrix to have few prominent and orthogonal basis functions. Canonical manifold flow yields a more efficient use of the latent space, automatically generating fewer prominent and distinct dimensions to represent data, and consequently a better approximation of target distributions than other manifold flow methods in most experiments we conducted, resulting in lower FID scores.
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The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generating entirely novel materials given desired property constraints. Despite recent progress, current generative models have low success rate in proposing stable crystals, or can only satisfy a very limited set of property constraints. Here, we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. To enable this, we introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice. We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset. Compared to prior generative models, structures produced by MatterGen are more than twice as likely to be novel and stable, and more than 15 times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, novel materials with desired chemistry, symmetry, as well as mechanical, electronic and magnetic properties. Finally, we demonstrate multi-property materials design capabilities by proposing structures that have both high magnetic density and a chemical composition with low supply-chain risk. We believe that the quality of generated materials and the breadth of MatterGen's capabilities represent a major advancement towards creating a universal generative model for materials design.
Robust Markov Decision Processes (RMDPs) are a widely used framework for sequential decision-making under parameter uncertainty. RMDPs have been extensively studied when the objective is to maximize the discounted return, but little is known for average optimality (optimizing the long-run average of the rewards obtained over time) and Blackwell optimality (remaining discount optimal for all discount factors sufficiently close to 1). In this paper, we prove several foundational results for RMDPs beyond the discounted return. We show that average optimal policies can be chosen stationary and deterministic for sa-rectangular RMDPs but, perhaps surprisingly, that history-dependent (Markovian) policies strictly outperform stationary policies for average optimality in s-rectangular RMDPs. We also study Blackwell optimality for sa-rectangular RMDPs, where we show that {\em approximate} Blackwell optimal policies always exist, although Blackwell optimal policies may not exist. We also provide a sufficient condition for their existence, which encompasses virtually any examples from the literature. We then discuss the connection between average and Blackwell optimality, and we describe several algorithms to compute the optimal average return. Interestingly, our approach leverages the connections between RMDPs and stochastic games.
We propose a method to explore the flavor structure of quarks and leptons with reinforcement learning. As a concrete model, we utilize a basic value-based algorithm for models with $U(1)$ flavor symmetry. By training neural networks on the $U(1)$ charges of quarks and leptons, the agent finds 21 models to be consistent with experimentally measured masses and mixing angles of quarks and leptons. In particular, an intrinsic value of normal ordering tends to be larger than that of inverted ordering, and the normal ordering is well fitted with the current experimental data in contrast to the inverted ordering. A specific value of effective mass for the neutrinoless double beta decay and a sizable leptonic CP violation induced by an angular component of flavon field are predicted by autonomous behavior of the agent. Our finding results indicate that the reinforcement learning can be a new method for understanding the flavor structure.
In the realm of machine learning, the data may contain additional attributes, known as privileged information (PI). The main purpose of PI is to assist in the training of the model and then utilize the acquired knowledge to make predictions for unseen samples. Support vector regression (SVR) is an effective regression model, however, it has a low learning speed due to solving a convex quadratic problem (QP) subject to a pair of constraints. In contrast, twin support vector regression (TSVR) is more efficient than SVR as it solves two QPs each subject to one set of constraints. However, TSVR and its variants are trained only on regular features and do not use privileged features for training. To fill this gap, we introduce a fusion of TSVR with learning using privileged information (LUPI) and propose a novel approach called twin support vector regression with privileged information (TSVR+). The regularization terms in the proposed TSVR+ capture the essence of statistical learning theory and implement the structural risk minimization principle. We use the successive overrelaxation (SOR) technique to solve the optimization problem of the proposed TSVR+, which enhances the training efficiency. As far as our knowledge extends, the integration of the LUPI concept into twin variants of regression models is a novel advancement. The numerical experiments conducted on UCI, stock and time series data collectively demonstrate the superiority of the proposed model.
Representations from transformer-based unidirectional language models are known to be effective at predicting brain responses to natural language. However, most studies comparing language models to brains have used GPT-2 or similarly sized language models. Here we tested whether larger open-source models such as those from the OPT and LLaMA families are better at predicting brain responses recorded using fMRI. Mirroring scaling results from other contexts, we found that brain prediction performance scales logarithmically with model size from 125M to 30B parameter models, with ~15% increased encoding performance as measured by correlation with a held-out test set across 3 subjects. Similar logarithmic behavior was observed when scaling the size of the fMRI training set. We also characterized scaling for acoustic encoding models that use HuBERT, WavLM, and Whisper, and we found comparable improvements with model size. A noise ceiling analysis of these large, high-performance encoding models showed that performance is nearing the theoretical maximum for brain areas such as the precuneus and higher auditory cortex. These results suggest that increasing scale in both models and data will yield incredibly effective models of language processing in the brain, enabling better scientific understanding as well as applications such as decoding.
We propose an innovative and generic methodology to analyse individual and collective behaviour through individual trajectory data. The work is motivated by the analysis of GPS trajectories of fishing vessels collected from regulatory tracking data in the context of marine biodiversity conservation and ecosystem-based fisheries management. We build a low-dimensional latent representation of trajectories using convolutional neural networks as non-linear mapping. This is done by training a conditional variational auto-encoder taking into account covariates. The posterior distributions of the latent representations can be linked to the characteristics of the actual trajectories. The latent distributions of the trajectories are compared with the Bhattacharyya coefficient, which is well-suited for comparing distributions. Using this coefficient, we analyse the variation of the individual behaviour of each vessel during time. For collective behaviour analysis, we build proximity graphs and use an extension of the stochastic block model for multiple networks. This model results in a clustering of the individuals based on their set of trajectories. The application to French fishing vessels enables us to obtain groups of vessels whose individual and collective behaviours exhibit spatio-temporal patterns over the period 2014-2018.
Academic challenges comprise effective means for (i) advancing the state of the art, (ii) putting in the spotlight of a scientific community specific topics and problems, as well as (iii) closing the gap for under represented communities in terms of accessing and participating in the shaping of research fields. Competitions can be traced back for centuries and their achievements have had great influence in our modern world. Recently, they (re)gained popularity, with the overwhelming amounts of data that is being generated in different domains, as well as the need of pushing the barriers of existing methods, and available tools to handle such data. This chapter provides a survey of academic challenges in the context of machine learning and related fields. We review the most influential competitions in the last few years and analyze challenges per area of knowledge. The aims of scientific challenges, their goals, major achievements and expectations for the next few years are reviewed.
Robots operating in an open world will encounter novel objects with unknown physical properties, such as mass, friction, or size. These robots will need to sense these properties through interaction prior to performing downstream tasks with the objects. We propose a method that autonomously learns tactile exploration policies by developing a generative world model that is leveraged to 1) estimate the object's physical parameters using a differentiable Bayesian filtering algorithm and 2) develop an exploration policy using an information-gathering model predictive controller. We evaluate our method on three simulated tasks where the goal is to estimate a desired object property (mass, height or toppling height) through physical interaction. We find that our method is able to discover policies that efficiently gather information about the desired property in an intuitive manner. Finally, we validate our method on a real robot system for the height estimation task, where our method is able to successfully learn and execute an information-gathering policy from scratch.
Agricultural robotics and automation are facing some challenges rooted in the high variability 9 of products, task complexity, crop quality requirement, and dense vegetation. Such a set of 10 challenges demands a more versatile and safe robotic system. Soft robotics is a young yet 11 promising field of research aimed to enhance these aspects of current rigid robots which 12 makes it a good candidate solution for that challenge. In general, it aimed to provide robots 13 and machines with adaptive locomotion (Ansari et al., 2015), safe and adaptive manipulation 14 (Arleo et al., 2020) and versatile grasping (Langowski et al., 2020). But in agriculture, soft 15 robots have been mainly used in harvesting tasks and more specifically in grasping. In this 16 chapter, we review a candidate group of soft grippers that were used for handling and 17 harvesting crops regarding agricultural challenges i.e. safety in handling and adaptability to 18 the high variation of crops. The review is aimed to show why and to what extent soft grippers 19 have been successful in handling agricultural tasks. The analysis carried out on the results 20 provides future directions for the systematic design of soft robots in agricultural tasks.
Graph-centric artificial intelligence (graph AI) has achieved remarkable success in modeling interacting systems prevalent in nature, from dynamical systems in biology to particle physics. The increasing heterogeneity of data calls for graph neural architectures that can combine multiple inductive biases. However, combining data from various sources is challenging because appropriate inductive bias may vary by data modality. Multimodal learning methods fuse multiple data modalities while leveraging cross-modal dependencies to address this challenge. Here, we survey 140 studies in graph-centric AI and realize that diverse data types are increasingly brought together using graphs and fed into sophisticated multimodal models. These models stratify into image-, language-, and knowledge-grounded multimodal learning. We put forward an algorithmic blueprint for multimodal graph learning based on this categorization. The blueprint serves as a way to group state-of-the-art architectures that treat multimodal data by choosing appropriately four different components. This effort can pave the way for standardizing the design of sophisticated multimodal architectures for highly complex real-world problems.
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