相关论文: Analytical Gradients for Molecular-Orbital-Based M…

Global machine learning force fields (MLFFs), that have the capacity to capture collective many-atom interactions in molecular systems, currently only scale up to a few dozen atoms due a considerable growth of the model complexity with…

Meta-learning offers a principled framework leveraging \emph{task-invariant} priors from related tasks, with which \emph{task-specific} models can be fine-tuned on downstream tasks, even with limited data records. Gradient-based…

The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an…

Nuclear materials are often demanded to function for extended time in extreme environments, including high radiation fluxes and transmutation, high temperature and temperature gradients, stresses, and corrosive coolants. They also have a…

Machine learning (ML) can be used to construct surrogate models for the fast prediction of a property of interest. ML can thus be applied to chemical projects, where the usual experimentation or calculation techniques can take hours or days…

Studies of quantum thermal effects on molecular excitation dynamics have often relied on oversimplified models, such as energy eigenstates or low-dimensional potentials, which fail to capture the complexity of real chemical systems. In…

Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…

We present the construction of molecular force fields for small molecules (less than 25 atoms) using the recently developed symmetrized gradient-domain machine learning (sGDML) approach [Chmiela et al., Nat. Commun. 9, 3887 (2018); Sci.…

Many modern deep learning applications require balancing multiple objectives that are often conflicting. Examples include multi-task learning, fairness-aware learning, and the alignment of Large Language Models (LLMs). This leads to…

Sequential decision making in the real world often requires finding a good balance of conflicting objectives. In general, there exist a plethora of Pareto-optimal policies that embody different patterns of compromises between objectives,…

Despite the success of deep learning methods in quantum chemistry, their representational capacity is most often confined to neutral, closed-shell molecules. However, real-world chemical systems often exhibit complex characteristics,…

Morphological neural networks, or layers, can be a powerful tool to boost the progress in mathematical morphology, either on theoretical aspects such as the representation of complete lattice operators, or in the development of image…

The widespread application of machine learning (ML) to the chemical sciences is making it very important to understand how the ML models learn to correlate chemical structures with their properties, and what can be done to improve the…

We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…

Restricted Boltzmann machines (RBMs) are a powerful class of generative models, but their training requires computing a gradient that, unlike supervised backpropagation on typical loss functions, is notoriously difficult even to…

We present the design of a low-cost wheeled mobile robot, and an analytical model for predicting its motion under the influence of motor torques and friction forces. Using our proposed model, we show how to analytically compute the gradient…

Molecular dynamics (MD) simulations are essential for studying complex molecular systems, but their high computational cost limits scalability. Coarse-grained (CG) models reduce this cost by simplifying the system, yet traditional…

We study the convergence of a class of gradient-based Model-Agnostic Meta-Learning (MAML) methods and characterize their overall complexity as well as their best achievable accuracy in terms of gradient norm for nonconvex loss functions. We…

To accelerate the process of materials design, materials science has increasingly used data driven techniques to extract information from collected data. Specially, machine learning (ML) algorithms, which span the ML discipline, have…

Numerical N-body simulations are commonly used to explore stability regions around exoplanets, offering insights into the possible existence of satellites and ring systems. This study aims to utilize Machine Learning (ML) techniques to…