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Partial Multi-label Learning (PML) is a type of weakly supervised learning where each training instance corresponds to a set of candidate labels, among which only some are true. In this paper, we introduce \our{}, a novel probabilistic…
Molecular property prediction, crucial for early drug candidate screening and optimization, has seen advancements with deep learning-based methods. While deep learning-based methods have advanced considerably, they often fall short in fully…
Local optimization of adsorption systems inherently involves different scales: within the substrate, within the molecule, and between molecule and substrate. In this work, we show how the explicit modeling of the different character of the…
Gaussian Process (GPs) models are a rich distribution over functions with inductive biases controlled by a kernel function. Learning occurs through the optimisation of kernel hyperparameters using the marginal likelihood as the objective.…
Low-resource languages (LRLs) face challenges in supervised neural machine translation due to limited parallel data, prompting research into unsupervised methods. Unsupervised neural machine translation (UNMT) methods, including…
Materials synthesis platforms that are designed for autonomous experimentation are capable of collecting multimodal diagnostic data that can be utilized for feedback to optimize material properties. Pulsed laser deposition (PLD) is emerging…
Machine learning (ML) has become a versatile tool for analyzing anomalous diffusion trajectories, yet most existing pipelines are trained on large collections of simulated data. In contrast, experimental trajectories, such as those from…
Deep Metric Learning (DML) methods aim at learning an embedding space in which distances are closely related to the inherent semantic similarity of the inputs. Previous studies have shown that popular benchmark datasets often contain…
Motion planning (MP) is one of the core robotics problems requiring fast methods for finding a collision-free robot motion path connecting the given start and goal states. Neural motion planners (NMPs) demonstrate fast computational speed…
In this work, we propose a simple kernel ridge regression (KRR) framework with a dynamic-aware validation strategy for long-term prediction of complex dynamical systems. By employing a data-driven kernel derived from diffusion maps, the…
This work presents a novel data-driven path planning algorithm named Instruction-Guided Probabilistic Roadmap (IG-PRM). Despite the recent development and widespread use of mobile robot navigation, the safe and effective travels of mobile…
Projection-based model reduction is among the most widely adopted methods for constructing parametric Reduced-Order Models (ROM). Utilizing the snapshot data from solving full-order governing equations, the Proper Orthogonal Decomposition…
In this paper, we propose a data-adaptive non-parametric kernel learning framework in margin based kernel methods. In model formulation, given an initial kernel matrix, a data-adaptive matrix with two constraints is imposed in an entry-wise…
A recent paper (Neural Networks, {\bf 132} (2020), 253-268) introduces a straightforward and simple kernel based approximation for manifold learning that does not require the knowledge of anything about the manifold, except for its…
Finding a transformation between two unknown probability distributions from finite samples is crucial for modeling complex data distributions and performing tasks such as sample generation, domain adaptation and statistical inference. One…
While traditional machine learning can effectively tackle a wide range of problems, it primarily operates within a closed-world setting, which presents limitations when dealing with streaming data. As a solution, incremental learning…
Scientific and engineering processes deliver massive high-dimensional data sets that are generated as non-linear transformations of an initial state and few process parameters. Mapping such data to a low-dimensional manifold facilitates…
Planning robust robot manipulation requires good forward models that enable robust plans to be found. This work shows how to achieve this using a forward model learned from robot data to plan push manipulations. We explore learning methods…
The increasing scale of general-purpose Pre-trained Language Models (PLMs) necessitates the study of more efficient adaptation across different downstream tasks. In this paper, we establish a Black-box Discrete Prompt Learning (BDPL) to…
Offline reinforcement learning aims to learn from pre-collected datasets without active exploration. This problem faces significant challenges, including limited data availability and distributional shifts. Existing approaches adopt a…