相关论文: Accelerated materials property predictions and des…

Computational representations have become crucial in unlocking the recent growth of machine learning algorithms for chemistry. Initially hand-designed, machine learning has shown that meaningful representations can be learnt from data.…

Databases compiled using ab-initio and symmetry-based calculations now contain tens of thousands of topological insulators and topological semimetals. This makes the application of modern machine learning methods to topological materials…

The integration of machine learning techniques in materials discovery has become prominent in materials science research and has been accompanied by an increasing trend towards open-source data and tools to propel the field. Despite the…

Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordinates of the atoms, which are generally used to describe…

Introduction: Computational modeling has rapidly advanced over the last decades, especially to predict molecular properties for chemistry, material science and drug design. Recently, machine learning techniques have emerged as a powerful…

Machine learning can accelerate materials discovery. Models perform impressively on many benchmarks. However, strong benchmark performance does not imply that a model learned chemistry. I test a concrete alternative hypothesis: that…

High-throughput data generation methods and machine learning (ML) algorithms have given rise to a new era of computational materials science by learning relationships among composition, structure, and properties and by exploiting such…

We introduce a convolutional neural network that operates directly on graphs. These networks allow end-to-end learning of prediction pipelines whose inputs are graphs of arbitrary size and shape. The architecture we present generalizes…

We propose a novel molecular fingerprint-based variational autoencoder applied for molecular generation on real-world drug molecules. We define more suitable and pharma-relevant baseline metrics and tests, focusing on the generation of…

Structural fingerprints and pharmacophore modeling are methodologies that have been used for at least two decades in various fields of cheminformatics: from similarity searching to machine learning (ML). Advances in silico techniques…

Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications. However, fingerprint representations necessarily emphasize particular aspects of the…

Motif extraction is an important task in motif based molecular representation learning. Previously, machine learning approaches employing either rule-based or string-based techniques to extract motifs. Rule-based approaches may extract…

Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…

Advanced microscopy and/or spectroscopy tools play indispensable role in nanoscience and nanotechnology research, as it provides rich information about the growth mechanism, chemical compositions, crystallography, and other important…

In the computational prediction of chemical compound properties, molecular descriptors and fingerprints encoded to low dimensional vectors are used. The selection of proper molecular descriptors and fingerprints is both important and…

Molecular fingerprints, i.e. feature vectors describing atomistic neighborhood configurations, is an important abstraction and a key ingredient for data-driven modeling of potential energy surface and interatomic force. In this paper, we…

With recent progress in deep generative models, the problem of identifying synthetic data and comparing their underlying generative processes has become an imperative task for various reasons, including fighting visual misinformation and…

Predictive modelling represents an emerging field that combines existing and novel methodologies aimed to rapidly understand physical mechanisms and concurrently develop new materials, processes and structures. In the current study,…

Prediction and discovery of new materials with desired properties are at the forefront of quantum science and technology research. A major bottleneck in this field is the computational resources and time complexity related to finding new…

Predicting absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties remains a critical bottleneck in drug discovery. While molecular fingerprints effectively capture local structural features, they struggle to…