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Bias free multiobjective active learning for materials design and discovery

Related concepts (32)

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Machine learning

Machine learning (ML) is an umbrella term for solving problems for which development of algorithms by human programmers would be cost-prohibitive, and instead the problems are solved by helping machines 'discover' their 'own' algorithms, without needing to be explicitly told what to do by any human-developed algorithms. Recently, generative artificial neural networks have been able to surpass results of many previous approaches.

Pareto efficiency

Pareto efficiency or Pareto optimality is a situation where no action or allocation is available that makes one individual better off without making another worse off. The concept is named after Vilfredo Pareto (1848–1923), Italian civil engineer and economist, who used the concept in his studies of economic efficiency and income distribution. The following three concepts are closely related: Given an initial situation, a Pareto improvement is a new situation where some agents will gain, and no agents will lose.

Confidence interval

In frequentist statistics, a confidence interval (CI) is a range of estimates for an unknown parameter. A confidence interval is computed at a designated confidence level; the 95% confidence level is most common, but other levels, such as 90% or 99%, are sometimes used. The confidence level, degree of confidence or confidence coefficient represents the long-run proportion of CIs (at the given confidence level) that theoretically contain the true value of the parameter; this is tantamount to the nominal coverage probability.

Molecular modelling

Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.

Confidence distribution

In statistical inference, the concept of a confidence distribution (CD) has often been loosely referred to as a distribution function on the parameter space that can represent confidence intervals of all levels for a parameter of interest. Historically, it has typically been constructed by inverting the upper limits of lower sided confidence intervals of all levels, and it was also commonly associated with a fiducial interpretation (fiducial distribution), although it is a purely frequentist concept.

Molecular dynamics

Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.

Reinforcement learning

Reinforcement learning (RL) is an area of machine learning concerned with how intelligent agents ought to take actions in an environment in order to maximize the notion of cumulative reward. Reinforcement learning is one of three basic machine learning paradigms, alongside supervised learning and unsupervised learning. Reinforcement learning differs from supervised learning in not needing labelled input/output pairs to be presented, and in not needing sub-optimal actions to be explicitly corrected.

Active learning (machine learning)

Active learning is a special case of machine learning in which a learning algorithm can interactively query a user (or some other information source) to label new data points with the desired outputs. In statistics literature, it is sometimes also called optimal experimental design. The information source is also called teacher or oracle. There are situations in which unlabeled data is abundant but manual labeling is expensive. In such a scenario, learning algorithms can actively query the user/teacher for labels.

Design for X

Design for excellence (DfX or DFX) is a term and abbreviation used interchangeably in the existing literature, where the X in design for X is a variable which can have one of many possible values. In many fields (e.g., very-large-scale integration (VLSI) and nanoelectronics) X may represent several traits or features including: manufacturability, power, variability, cost, yield, or reliability. This gives rise to the terms design for manufacturability (DfM, DFM), design for inspection (DFI), design for variability (DfV), design for cost (DfC).

Allocative efficiency

Allocative efficiency is a state of the economy in which production is aligned with consumer preferences; in particular, the set of outputs is chosen so as to maximize the wellbeing of society. This is achieved if every good or service is produced up until the last unit provides a marginal benefit to consumers equal to the marginal cost of production. In economics, allocative efficiency entails production at the point on the production possibilities frontier that is optimal for society.