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Biochemical reactions involving three or more reactants, called higher-molecular reactions, play an important role in theoretical systems and synthetic biology. In particular, such reactions underpin a variety of important bio-dynamical…

Transformers demonstrate significant advantages as the building block of modern LLMs. In this work, we study the capacities of Transformers in performing unsupervised learning. We show that multi-layered Transformers, given a sufficiently…

Modern data-driven tools are transforming application-specific polymer development cycles. Surrogate models that can be trained to predict the properties of new polymers are becoming commonplace. Nevertheless, these models do not utilize…

We present a novel methodology to jointly perform multi-task learning and infer intrinsic relationship among tasks by an interpretable and sparse graph. Unlike existing multi-task learning methodologies, the graph structure is not assumed…

The development of chemical reaction models aids understanding and prediction in areas ranging from biology to electrochemistry and combustion. A systematic approach to building reaction network models uses observational data not only to…

We present two architectures for multi-task learning with neural sequence models. Our approach allows the relationships between different tasks to be learned dynamically, rather than using an ad-hoc pre-defined structure as in previous…

Hyper-spectral data can be analyzed to recover physical properties at large planetary scales. This involves resolving inverse problems which can be addressed within machine learning, with the advantage that, once a relationship between…

Multi-task learning (MTL) is to learn one single model that performs multiple tasks for achieving good performance on all tasks and lower cost on computation. Learning such a model requires to jointly optimize losses of a set of tasks with…

Multi-task learning (MTL) is an active field in deep learning in which we train a model to jointly learn multiple tasks by exploiting relationships between the tasks. It has been shown that MTL helps the model share the learned features…

One of the most challenging aspects of multivariate geostatistics is dealing with complex relationships between variables. Geostatistical co-simulation and spatial decorrelation methods, commonly used for modelling multiple variables, are…

High resolution geospatial data are challenging because standard geostatistical models based on Gaussian processes are known to not scale to large data sizes. While progress has been made towards methods that can be computed more…

Multitask Gaussian process (MTGP) is powerful for joint learning of multiple tasks with complicated correlation patterns. However, due to the assembling of additive independent latent functions, all current MTGPs including the salient…

Blood glucose value prediction is an important task in diabetes management. While it is reported that glucose concentration is sensitive to social context such as mood, physical activity, stress, diet, alongside the influence of diabetes…

Simulation-to-Real (Sim2Real) transfer learning, the machine learning technique that efficiently solves a real-world task by leveraging knowledge from computational data, has received increasing attention in materials science as a promising…

We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules using a graph neural-network architecture based on features from low-cost approximated quantum operators in the symmetry-adapted…

Gaussian process regression is a well-established Bayesian machine learning method. We propose a new approach to Gaussian process regression using quantum kernels based on parameterized quantum circuits. By employing a hardware-efficient…

An effective perception system is a fundamental component for farming robots, as it enables them to properly perceive the surrounding environment and to carry out targeted operations. The most recent methods make use of state-of-the-art…

The benefit of multi-task learning over single-task learning relies on the ability to use relations across tasks to improve performance on any single task. While sharing representations is an important mechanism to share information across…

The primary challenge of multi-label active learning, differing it from multi-class active learning, lies in assessing the informativeness of an indefinite number of labels while also accounting for the inherited label correlation. Existing…

Bilevel optimization, a hierarchical mathematical framework where one optimization problem is nested within another, has emerged as a powerful tool for modeling complex decision-making processes in various fields such as economics,…