Dataset Information

Modelling atomic and nanoscale structure in the silicon-oxygen system through active machine learning.

ABSTRACT: Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well-known silicon dioxide, there are phases with different stoichiometric composition and nanostructured composites. One of the key challenges in understanding the Si-O system is therefore to accurately account for its nanoscale heterogeneity beyond the length scale of individual atoms. Here we show that a unified computational description of the full Si-O system is indeed possible, based on atomistic machine learning coupled to an active-learning workflow. We showcase applications to very-high-pressure silica, to surfaces and aerogels, and to the structure of amorphous silicon monoxide. In a wider context, our work illustrates how structural complexity in functional materials beyond the atomic and few-nanometre length scales can be captured with active machine learning.

SUBMITTER: Erhard LC

PROVIDER: S-EPMC10908788 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Modelling atomic and nanoscale structure in the silicon-oxygen system through active machine learning.

Erhard Linus C LC Rohrer Jochen J Albe Karsten K Deringer Volker L VL

Nature communications 20240302 1

Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well-known silicon dioxide, there are phases with different stoichiometric composition and nanostructured composites. One of the key challenges in understanding the Si-O system is therefore to accurately account for its nanoscale heterogeneity beyond the length scale of individual atoms. Here we show that a unified ...[more]

PMID: 38431626

Similar Datasets

Project description:Boron crystals, despite their simple composition, must rank top for complexity: even the atomic structure of the ground state of β-B remains uncertain after 60 years' study. This makes it difficult to understand the many exotic photoelectric properties of boron. The presence of self-doping atoms in the crystal interstitial sites forms an astronomical configurational space, making the determination of the real configuration virtually impossible using current techniques. Here, by combining machine learning with the latest stochastic surface walking (SSW) global optimization, we explore for the first time the potential energy surface of β-B, revealing 15 293 distinct configurations out of the 2 × 105 minima visited, and reveal the key rules governing the filling of the interstitial sites. This advance is only allowed by the construction of an accurate and efficient neural network (NN) potential using a new series of structural descriptors that can sensitively discriminate the complex boron bonding environment. We show that, in contrast to the conventional views on the numerous energy-degenerate configurations, only 40 minima of β-B are identified to be within 7 meV per atom in energy above the global minimum of β-B, most of them having been discovered for the first time. These low energy structures are classified into three types of skeletons and six patterns of doping configurations, with a clear preference for a few characteristic interstitial sites. The observed β-B and its properties are influenced strongly by a particular doping site, the B19 site that neighbors the B18 site, which has an exceptionally large vibrational entropy. The configuration with this B19 occupancy, which ranks only 15th at 0 K, turns out to be dominant at high temperatures. Our results highlight the novel SSW-NN architecture as the leading problem solver for complex material phenomena, which would then expedite substantially the building of a material genome database.

Project description:Streptococcus pneumoniae is a human pathogen that is a major cause of infant mortality. Identifying the pneumococcal serotype is an important step in monitoring the impact of vaccines used to protect against disease. Genomic microarrays provide an effective method for molecular serotyping. Previously we developed an empirical Bayesian model for the classification of serotypes from a molecular serotyping array. With only few samples available, a model driven approach was the only option. In the meanwhile, several thousand samples have been made available to us, providing an opportunity to investigate serotype classification by machine learning methods, which could complement the Bayesian model.We compare the performance of the original Bayesian model with two machine learning algorithms: Gradient Boosting Machines and Random Forests. We present our results as an example of a generic strategy whereby a preliminary probabilistic model is complemented or replaced by a machine learning classifier once enough data are available. Despite the availability of thousands of serotyping arrays, a problem encountered when applying machine learning methods is the lack of training data containing mixtures of serotypes; due to the large number of possible combinations. Most of the available training data comprises samples with only a single serotype. To overcome the lack of training data we implemented an iterative analysis, creating artificial training data of serotype mixtures by combining raw data from single serotype arrays.With the enhanced training set the machine learning algorithms out perform the original Bayesian model. However, for serotypes currently lacking sufficient training data the best performing implementation was a combination of the results of the Bayesian Model and the Gradient Boosting Machine. As well as being an effective method for classifying biological data, machine learning can also be used as an efficient method for revealing subtle biological insights, which we illustrate with an example.

Dataset Information

Modelling atomic and nanoscale structure in the silicon-oxygen system through active machine learning.

Publications

Modelling atomic and nanoscale structure in the silicon-oxygen system through active machine learning.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets