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Multi-Objective Reinforcement Learning (MORL) is a generalization of traditional Reinforcement Learning (RL) that aims to optimize multiple, often conflicting objectives simultaneously rather than focusing on a single reward. This approach…

Deep metric learning has been widely applied in many computer vision tasks, and recently, it is more attractive in \emph{zero-shot image retrieval and clustering}(ZSRC) where a good embedding is requested such that the unseen classes can be…

We present a novel machine learning approach to understanding conformation dynamics of biomolecules. The approach combines kernel-based techniques that are popular in the machine learning community with transfer operator theory for…

Force fields for molecular dynamics are usually developed manually, limiting their transferability and making systematic exploration of functional forms challenging. We developed a graph neural network that assigns all force field…

Kernel continual learning by \citet{derakhshani2021kernel} has recently emerged as a strong continual learner due to its non-parametric ability to tackle task interference and catastrophic forgetting. Unfortunately its success comes at the…

Molecular dynamics (MD) simulates the time evolution of atomic systems governed by interatomic forces, and the fidelity of these simulations depends critically on the underlying force model. Classical force fields (CFFs) rely on fixed…

We present Gaussian Mixture Replay (GMR), a rehearsal-based approach for continual learning (CL) based on Gaussian Mixture Models (GMM). CL approaches are intended to tackle the problem of catastrophic forgetting (CF), which occurs for Deep…

Effective molecular representation learning is of great importance to facilitate molecular property prediction, which is a fundamental task for the drug and material industry. Recent advances in graph neural networks (GNNs) have shown great…

This paper presents a hardness-aware deep metric learning (HDML) framework. Most previous deep metric learning methods employ the hard negative mining strategy to alleviate the lack of informative samples for training. However, this mining…

Although Gaussian processes (GPs) with deep kernels have been successfully used for meta-learning in regression tasks, its uncertainty estimation performance can be poor. We propose a meta-learning method for calibrating deep kernel GPs for…

Data-based discovery of effective, coarse-grained (CG) models of high-dimensional dynamical systems presents a unique challenge in computational physics and particularly in the context of multiscale problems. The present paper offers a…

Training energy-based models (EBMs) on high-dimensional data can be both challenging and time-consuming, and there exists a noticeable gap in sample quality between EBMs and other generative frameworks like GANs and diffusion models. To…

Geological carbon and energy storage are pivotal for achieving net-zero carbon emissions and addressing climate change. However, they face uncertainties due to geological factors and operational limitations, resulting in possibilities of…

While deep neural networks (DNNs) and Gaussian Processes (GPs) are both popularly utilized to solve problems in reinforcement learning, both approaches feature undesirable drawbacks for challenging problems. DNNs learn complex nonlinear…

This paper introduces kernel continual learning, a simple but effective variant of continual learning that leverages the non-parametric nature of kernel methods to tackle catastrophic forgetting. We deploy an episodic memory unit that…

We apply a temporal edge prediction model for weighted dynamic graphs to predict time-dependent changes in molecular structure. Each molecule is represented as a complete graph in which each atom is a vertex and all vertex pairs are…

Coarse-grained (CG) models parameterized using atomistic reference data, i.e., 'bottom up' CG models, have proven useful in the study of biomolecules and other soft matter. However, the construction of highly accurate, low resolution CG…

Acquiring labels are often costly, whereas unlabeled data are usually easy to obtain in modern machine learning applications. Semi-supervised learning provides a principled machine learning framework to address such situations, and has been…

Deep metric learning applied to various applications has shown promising results in identification, retrieval and recognition. Existing methods often do not consider different granularity in visual similarity. However, in many domain…

Multimodal learning has developed very fast in recent years. However, during the multimodal training process, the model tends to rely on only one modality based on which it could learn faster, thus leading to inadequate use of other…