Large language modelA large language model (LLM) is a language model characterized by its large size. Their size is enabled by AI accelerators, which are able to process vast amounts of text data, mostly scraped from the Internet. The artificial neural networks which are built can contain from tens of millions and up to billions of weights and are (pre-)trained using self-supervised learning and semi-supervised learning. Transformer architecture contributed to faster training.
Uncertainty quantificationUncertainty quantification (UQ) is the science of quantitative characterization and estimation of uncertainties in both computational and real world applications. It tries to determine how likely certain outcomes are if some aspects of the system are not exactly known. An example would be to predict the acceleration of a human body in a head-on crash with another car: even if the speed was exactly known, small differences in the manufacturing of individual cars, how tightly every bolt has been tightened, etc.
UncertaintyUncertainty refers to epistemic situations involving imperfect or unknown information. It applies to predictions of future events, to physical measurements that are already made, or to the unknown. Uncertainty arises in partially observable or stochastic environments, as well as due to ignorance, indolence, or both. It arises in any number of fields, including insurance, philosophy, physics, statistics, economics, finance, medicine, psychology, sociology, engineering, metrology, meteorology, ecology and information science.
Measurement uncertaintyIn metrology, measurement uncertainty is the expression of the statistical dispersion of the values attributed to a measured quantity. All measurements are subject to uncertainty and a measurement result is complete only when it is accompanied by a statement of the associated uncertainty, such as the standard deviation. By international agreement, this uncertainty has a probabilistic basis and reflects incomplete knowledge of the quantity value. It is a non-negative parameter.
ExperimentAn experiment is a procedure carried out to support or refute a hypothesis, or determine the efficacy or likelihood of something previously untried. Experiments provide insight into cause-and-effect by demonstrating what outcome occurs when a particular factor is manipulated. Experiments vary greatly in goal and scale but always rely on repeatable procedure and logical analysis of the results. There also exist natural experimental studies.
Experimental psychologyExperimental psychology refers to work done by those who apply experimental methods to psychological study and the underlying processes. Experimental psychologists employ human participants and animal subjects to study a great many topics, including (among others) sensation & perception, memory, cognition, learning, motivation, emotion; developmental processes, social psychology, and the neural substrates of all of these.
Foundation modelsA foundation model (also called base model) is a large machine learning (ML) model trained on a vast quantity of data at scale (often by self-supervised learning or semi-supervised learning) such that it can be adapted to a wide range of downstream tasks. Foundation models have helped bring about a major transformation in how artificial intelligence (AI) systems are built, such as by powering prominent chatbots and other user-facing AI.
Design of experimentsThe design of experiments (DOE or DOX), also known as experiment design or experimental design, is the design of any task that aims to describe and explain the variation of information under conditions that are hypothesized to reflect the variation. The term is generally associated with experiments in which the design introduces conditions that directly affect the variation, but may also refer to the design of quasi-experiments, in which natural conditions that influence the variation are selected for observation.
Language modelA language model is a probabilistic model of a natural language that can generate probabilities of a series of words, based on text corpora in one or multiple languages it was trained on. Large language models, as their most advanced form, are a combination of feedforward neural networks and transformers. They have superseded recurrent neural network-based models, which had previously superseded the pure statistical models, such as word n-gram language model.
Molecular modellingMolecular 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.
Molecular design softwareMolecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development g
Docking (molecular)In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when a ligand and a target are bound to each other to form a stable complex. Knowledge of the preferred orientation in turn may be used to predict the strength of association or binding affinity between two molecules using, for example, scoring functions. The associations between biologically relevant molecules such as proteins, peptides, nucleic acids, carbohydrates, and lipids play a central role in signal transduction.
Natural language processingNatural language processing (NLP) is an interdisciplinary subfield of linguistics and computer science. It is primarily concerned with processing natural language datasets, such as text corpora or speech corpora, using either rule-based or probabilistic (i.e. statistical and, most recently, neural network-based) machine learning approaches. The goal is a computer capable of "understanding" the contents of documents, including the contextual nuances of the language within them.
Natural language generationNatural language generation (NLG) is a software process that produces natural language output. A widely-cited survey of NLG methods describes NLG as "the subfield of artificial intelligence and computational linguistics that is concerned with the construction of computer systems than can produce understandable texts in English or other human languages from some underlying non-linguistic representation of information". While it is widely agreed that the output of any NLG process is text, there is some disagreement about whether the inputs of an NLG system need to be non-linguistic.
Surrogate modelA surrogate model is an engineering method used when an outcome of interest cannot be easily measured or computed, so an approximate mathematical model of the outcome is used instead. Most engineering design problems require experiments and/or simulations to evaluate design objective and constraint functions as a function of design variables. For example, in order to find the optimal airfoil shape for an aircraft wing, an engineer simulates the airflow around the wing for different shape variables (length, curvature, material, .
Statistical inferenceStatistical inference is the process of using data analysis to infer properties of an underlying distribution of probability. Inferential statistical analysis infers properties of a population, for example by testing hypotheses and deriving estimates. It is assumed that the observed data set is sampled from a larger population. Inferential statistics can be contrasted with descriptive statistics. Descriptive statistics is solely concerned with properties of the observed data, and it does not rest on the assumption that the data come from a larger population.
Feature learningIn machine learning, feature learning or representation learning is a set of techniques that allows a system to automatically discover the representations needed for feature detection or classification from raw data. This replaces manual feature engineering and allows a machine to both learn the features and use them to perform a specific task. Feature learning is motivated by the fact that machine learning tasks such as classification often require input that is mathematically and computationally convenient to process.
Unsupervised learningUnsupervised learning, is paradigm in machine learning where, in contrast to supervised learning and semi-supervised learning, algorithms learn patterns exclusively from unlabeled data. Neural network tasks are often categorized as discriminative (recognition) or generative (imagination). Often but not always, discriminative tasks use supervised methods and generative tasks use unsupervised (see Venn diagram); however, the separation is very hazy. For example, object recognition favors supervised learning but unsupervised learning can also cluster objects into groups.
Natural languageIn neuropsychology, linguistics, and philosophy of language, a natural language or ordinary language is any language that occurs naturally in a human community by a process of use, repetition, and change without conscious planning or premeditation. It can take different forms, namely either a spoken language or a sign language. Natural languages are distinguished from constructed and formal languages such as those used to program computers or to study logic. Natural language can be broadly defined as different from artificial and constructed languages, e.
Propagation of uncertaintyIn statistics, propagation of uncertainty (or propagation of error) is the effect of variables' uncertainties (or errors, more specifically random errors) on the uncertainty of a function based on them. When the variables are the values of experimental measurements they have uncertainties due to measurement limitations (e.g., instrument precision) which propagate due to the combination of variables in the function. The uncertainty u can be expressed in a number of ways. It may be defined by the absolute error Δx.
