Molecular dynamicsMolecular 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.
System of systemsSystem of systems is a collection of task-oriented or dedicated systems that pool their resources and capabilities together to create a new, more complex system which offers more functionality and performance than simply the sum of the constituent systems. Currently, systems of systems is a critical research discipline for which frames of reference, thought processes, quantitative analysis, tools, and design methods are incomplete. The methodology for defining, abstracting, modeling, and analyzing system of systems problems is typically referred to as system of systems engineering.
Supervised learningSupervised learning (SL) is a paradigm in machine learning where input objects (for example, a vector of predictor variables) and a desired output value (also known as human-labeled supervisory signal) train a model. The training data is processed, building a function that maps new data on expected output values. An optimal scenario will allow for the algorithm to correctly determine output values for unseen instances. This requires the learning algorithm to generalize from the training data to unseen situations in a "reasonable" way (see inductive bias).
Deep reinforcement learningDeep reinforcement learning (deep RL) is a subfield of machine learning that combines reinforcement learning (RL) and deep learning. RL considers the problem of a computational agent learning to make decisions by trial and error. Deep RL incorporates deep learning into the solution, allowing agents to make decisions from unstructured input data without manual engineering of the state space. Deep RL algorithms are able to take in very large inputs (e.g.
Deep learningDeep learning is part of a broader family of machine learning methods, which is based on artificial neural networks with representation learning. The adjective "deep" in deep learning refers to the use of multiple layers in the network. Methods used can be either supervised, semi-supervised or unsupervised.
Dynamical systemIn mathematics, a dynamical system is a system in which a function describes the time dependence of a point in an ambient space, such as in a parametric curve. Examples include the mathematical models that describe the swinging of a clock pendulum, the flow of water in a pipe, the random motion of particles in the air, and the number of fish each springtime in a lake. The most general definition unifies several concepts in mathematics such as ordinary differential equations and ergodic theory by allowing different choices of the space and how time is measured.
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.
LearningLearning is the process of acquiring new understanding, knowledge, behaviors, skills, values, attitudes, and preferences. The ability to learn is possessed by humans, animals, and some machines; there is also evidence for some kind of learning in certain plants. Some learning is immediate, induced by a single event (e.g. being burned by a hot stove), but much skill and knowledge accumulate from repeated experiences. The changes induced by learning often last a lifetime, and it is hard to distinguish learned material that seems to be "lost" from that which cannot be retrieved.
Dynamical systems theoryDynamical systems theory is an area of mathematics used to describe the behavior of complex dynamical systems, usually by employing differential equations or difference equations. When differential equations are employed, the theory is called continuous dynamical systems. From a physical point of view, continuous dynamical systems is a generalization of classical mechanics, a generalization where the equations of motion are postulated directly and are not constrained to be Euler–Lagrange equations of a least action principle.
Learning rateIn machine learning and statistics, the learning rate is a tuning parameter in an optimization algorithm that determines the step size at each iteration while moving toward a minimum of a loss function. Since it influences to what extent newly acquired information overrides old information, it metaphorically represents the speed at which a machine learning model "learns". In the adaptive control literature, the learning rate is commonly referred to as gain. In setting a learning rate, there is a trade-off between the rate of convergence and overshooting.
