相关论文: Efficient Chemical Space Exploration Using Active …

The ability to understand and engineer molecular structures relies on having accurate descriptions of the energy as a function of atomic coordinates. Here we outline a new paradigm for deriving energy functions of hyperdimensional molecular…

Data analysis of gravitational waves detected by the Ligo-Virgo-Kagra collaboration and future observatories relies on precise modelling of the sources. In order to build, calibrate and validate current models, we resort to expensive…

Recently, a novel two-phase framework named mol-infer for inference of chemical compounds with prescribed abstract structures and desired property values has been proposed. The framework mol-infer is primarily based on using mixed integer…

Active Learning (AL) is a learning task that requires learners interactively query the labels of the sampled unlabeled instances to minimize the training outputs with human supervisions. In theoretical study, learners approximate the…

Online multiple kernel learning (OMKL) has provided an attractive performance in nonlinear function learning tasks. Leveraging a random feature approximation, the major drawback of OMKL, known as the curse of dimensionality, has been…

Active learning (AL) is a sequential learning scheme aiming to select the most informative data. AL reduces data consumption and avoids the cost of labeling large amounts of data. However, AL trains the model and solves an acquisition…

Active learning (AL) has been widely applied in chemistry and materials science. In this work we propose a quantum active learning (QAL) method for automatic structural determination of doped nanoparticles, where quantum machine learning…

Graph neural networks (GNN) have been shown to provide substantial performance improvements for atomistic material representation and modeling compared with descriptor-based machine learning models. While most existing GNN models for…

Active learning (AL) concerns itself with learning a model from as few labelled data as possible through actively and iteratively querying an oracle with selected unlabelled samples. In this paper, we focus on analyzing a popular type of AL…

Active learning (AL) has emerged as a powerful paradigm for accelerating materials discovery by iteratively steering experiments toward promising candidates, reducing the number of costly synthesis-and-characterization cycles needed to…

The recent success of graph neural networks has significantly boosted molecular property prediction, advancing activities such as drug discovery. The existing deep neural network methods usually require large training dataset for each…

The scarcity of labelled data makes training Deep Neural Network (DNN) models in bioacoustic applications challenging. In typical bioacoustics applications, manually labelling the required amount of data can be prohibitively expensive. To…

CNN visualization and interpretation methods, like class-activation maps (CAMs), are typically used to highlight the image regions linked to class predictions. These models allow to simultaneously classify images and extract class-dependent…

Convolutional Neural Networks (CNNs) have proven to be state-of-the-art models for supervised computer vision tasks, such as image classification. However, large labeled data sets are generally needed for the training and validation of such…

Quantum embedding (QE) methods such as the Ghost Gutzwiller Approximation (gGA) offer a powerful approach to simulating strongly-correlated systems, but come with the computational bottleneck of computing the ground state of an auxiliary…

Molecular discovery within the vast chemical space remains a significant challenge due to the immense number of possible molecules and limited scalability of conventional screening methods. To approach chemical space exploration more…

Small metal clusters are of fundamental scientific interest and of tremendous significance in catalysis. These nanoscale clusters display diverse geometries and structural motifs depending on the cluster size; a knowledge of this…

The emergence of artificial intelligence has profoundly impacted computational chemistry, particularly through machine-learned potentials (MLPs), which offer a balance of accuracy and efficiency in calculating atomic energies and forces to…

Predicting the spatial configuration of gas molecules in nanopores of shale formations is crucial for fluid flow forecasting and hydrocarbon reserves estimation. The key challenge in these tight formations is that the majority of the pore…

Although generative models hold promise for discovering molecules with optimized desired properties, they often fail to suggest synthesizable molecules that improve upon the known molecules seen in training. We find that a key limitation is…