相关论文: Fast Quantum Property Prediction via Deeper 2D and…

Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

Existing defects in software components is unavoidable and leads to not only a waste of time and money but also many serious consequences. To build predictive models, previous studies focus on manually extracting features or using tree…

Molecular graph representation learning is a fundamental problem in modern drug and material discovery. Molecular graphs are typically modeled by their 2D topological structures, but it has been recently discovered that 3D geometric…

In this paper, we consider a numerical homogenization of the poroelasticity problem with stochastic properties. The proposed method based on the construction of the deep neural network (DNN) for fast calculation of the effective properties…

The accurate prediction of tandem mass spectra from molecular structures has the potential to unlock new metabolomic discoveries by augmenting the community's libraries of experimental reference standards. Cheminformatic spectrum prediction…

In genome-scale constraint-based metabolic models, gene deletion strategies are essential for achieving growth-coupled production, where cell growth and target metabolite synthesis occur simultaneously. Despite the inherently networked…

Deep neural networks have outperformed existing machine learning models in various molecular applications. In practical applications, it is still difficult to make confident decisions because of the uncertainty in predictions arisen from…

Machine learning methods have revolutionized the discovery process of new molecules and materials. However, the intensive training process of neural networks for molecules with ever-increasing complexity has resulted in exponential growth…

Quantitative Structure Property Relationship studies aim to define a mapping between molecular structure and arbitrary quantities of interest. This was historically accomplished via the development of descriptors which requires significant…

Deploying 3D graph neural networks (GNNs) that are equivariant to 3D rotations (the group SO(3)) on edge devices is challenging due to their high computational cost. This paper addresses the problem by compressing and accelerating an…

Despite their promise to facilitate new scientific discoveries, the opaqueness of neural networks presents a challenge in interpreting the logic behind their findings. Here, we use a eXplainable-AI (XAI) technique called $inception$ or…

Deep artificial neural networks are powerful tools with many possible applications in nanophotonics. Here, we demonstrate how a deep neural network can be used as a fast, general purpose predictor of the full near-field and far-field…

A deep learning architecture is proposed to predict graspable locations for robotic manipulation. It considers situations where no, one, or multiple object(s) are seen. By defining the learning problem to be classification with null…

Deep learning based methods have been widely applied to predict various kinds of molecular properties in the pharmaceutical industry with increasingly more success. Solvation free energy is an important index in the field of organic…

The process of screening molecules for desirable properties is a key step in several applications, ranging from drug discovery to material design. During the process of drug discovery specifically, protein-ligand docking, or chemical…

We present GPS++, a hybrid Message Passing Neural Network / Graph Transformer model for molecular property prediction. Our model integrates a well-tuned local message passing component and biased global attention with other key ideas from…

Every molecule ever synthesised can be drawn as a 2D skeletal diagram, yet in modern property prediction this universally available representation has received less focus in favour of molecular graphs, 3D conformers, or billion-parameter…

High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and…

We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbitals features and a graph neural-network architecture. \textsc{OrbNet} is shown to outperform…

We present a novel learning-based approach for computing correspondences between non-rigid 3D shapes. Unlike previous methods that either require extensive training data or operate on handcrafted input descriptors and thus generalize poorly…