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Robustness of Local Predictions in Atomistic Machine Learning Models

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Data wrangling

Data wrangling, sometimes referred to as data munging, is the process of transforming and mapping data from one "raw" data form into another format with the intent of making it more appropriate and valuable for a variety of downstream purposes such as analytics. The goal of data wrangling is to assure quality and useful data. Data analysts typically spend the majority of their time in the process of data wrangling compared to the actual analysis of the data.

Data Preprocessing

Data preprocessing can refer to manipulation or dropping of data before it is used in order to ensure or enhance performance, and is an important step in the data mining process. The phrase "garbage in, garbage out" is particularly applicable to data mining and machine learning projects. Data collection methods are often loosely controlled, resulting in out-of-range values, impossible data combinations, and missing values, amongst other issues. Analyzing data that has not been carefully screened for such problems can produce misleading results.

Chemical potential

In thermodynamics, the chemical potential of a species is the energy that can be absorbed or released due to a change of the particle number of the given species, e.g. in a chemical reaction or phase transition. The chemical potential of a species in a mixture is defined as the rate of change of free energy of a thermodynamic system with respect to the change in the number of atoms or molecules of the species that are added to the system.

Online machine learning

In computer science, online machine learning is a method of machine learning in which data becomes available in a sequential order and is used to update the best predictor for future data at each step, as opposed to batch learning techniques which generate the best predictor by learning on the entire training data set at once. Online learning is a common technique used in areas of machine learning where it is computationally infeasible to train over the entire dataset, requiring the need of out-of-core algorithms.

Rutherford model

The Rutherford model was devised by the New Zealand-born physicist Ernest Rutherford to describe an atom. Rutherford directed the Geiger–Marsden experiment in 1909, which suggested, upon Rutherford's 1911 analysis, that J. J. Thomson's plum pudding model of the atom was incorrect. Rutherford's new model for the atom, based on the experimental results, contained new features of a relatively high central charge concentrated into a very small volume in comparison to the rest of the atom and with this central volume containing most of the atom's mass.

Computational complexity theory

In theoretical computer science and mathematics, computational complexity theory focuses on classifying computational problems according to their resource usage, and relating these classes to each other. A computational problem is a task solved by a computer. A computation problem is solvable by mechanical application of mathematical steps, such as an algorithm. A problem is regarded as inherently difficult if its solution requires significant resources, whatever the algorithm used.

Data science

Data science is an interdisciplinary academic field that uses statistics, scientific computing, scientific methods, processes, algorithms and systems to extract or extrapolate knowledge and insights from noisy, structured, and unstructured data. Data science also integrates domain knowledge from the underlying application domain (e.g., natural sciences, information technology, and medicine). Data science is multifaceted and can be described as a science, a research paradigm, a research method, a discipline, a workflow, and a profession.

Plum pudding model

The plum pudding model is one of several historical scientific models of the atom. First proposed by J. J. Thomson in 1904 soon after the discovery of the electron, but before the discovery of the atomic nucleus, the model tried to explain two properties of atoms then known: that electrons are negatively charged particles and that atoms have no net electric charge. The plum pudding model has electrons surrounded by a volume of positive charge, like negatively charged "plums" embedded in a positively charged "pudding".

Protein structure prediction

Protein structure prediction is the inference of the three-dimensional structure of a protein from its amino acid sequence—that is, the prediction of its secondary and tertiary structure from primary structure. Structure prediction is different from the inverse problem of protein design. Protein structure prediction is one of the most important goals pursued by computational biology; and it is important in medicine (for example, in drug design) and biotechnology (for example, in the design of novel enzymes).

Protein function prediction

Protein function prediction methods are techniques that bioinformatics researchers use to assign biological or biochemical roles to proteins. These proteins are usually ones that are poorly studied or predicted based on genomic sequence data. These predictions are often driven by data-intensive computational procedures. Information may come from nucleic acid sequence homology, gene expression profiles, protein domain structures, text mining of publications, phylogenetic profiles, phenotypic profiles, and protein-protein interaction.