Scientific Discovery


DENDRAL and Meta-DENDRAL: Their applications dimension

Classics

Retrospective on lessons learned from the Dendral project."The DENDRAL and Meta-DENDRAL programs are products of a large, interdisciplinary group of Stanford University scientists concerned with many and highly varied aspects of the mechanization of scientific reasoning and the formalization of scientific knowledge for this purpose. An early motivation for our wok was to explore the power of existing Al methods, such as heuristic search, for reasoning in difficult scientific problems. Another concern has been to exploit the AI methodology to understand better some fundamental questions in the philosophy of science, for example the processes by which explanatory hypotheses are discovered or judged adequate. From the start, the project has had an applications dimension. It has sought to develop "expert level" agents to assist in the solution of problems in their discipline that require complex symbolic reasoning. The applications dimension is the focus of this paper."Artificial Intelligence 11 (1-2): 5-24


Applications of artificial intelligence for chemical inference. 22. Automatic rule formation in mass spectrometry by means of the meta-DENDRAL program

Classics

"The DENDRAL computer program uses established rules of molecular fragmentation to help chemists solve complex structural problems from mass spectral data. This paper describes a computer program called Meta-DENDRAL, that can aid in the discovery of such rules from empirical data on known components. The program uses heuristic methods to search for common structural environments around those bonds that are found to fragment and abstracts plausible fragmentation rules. The program has been tested on the well-characterized, low-resolution mass spectra of aliphatic amines and the high-resolution mass spectra of estrogenic steroids. The program has also discovered new fragmentation rules for mono-, di-, and triketoandrostanes."Journal of the American Chemical Society 98:6168-6178


Steps Toward Automatic Theory Formation

Classics

This paper describes a theory formation system which can discover a partial axiomization of a data base represented as extensionally defined binary relations.- The system first discovers all possible intensional definitions of each binary relation in terms of the others. It then determines a minimal set of these relations from which the others can be defined. It then attempts to discover all the ways the relations of this minimal set can interact with each other, thus generating a set of inference rules. Although the system was originally designed to explore automatic techniques for theory construction for question-answering systems, it is currently being expanded to function as a symbiotic system to help social scientists explore certain kinds of data bases.In IJCAI-73: THIRD INTERNATIONAL JOINT CONFERENCE ON ARTIFICIAL INTELLIGENCE, 20-23 August 1973, Stanford University Stanford, California.


A Heuristic Programming Study of Theory Formation in Science

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"The Meta-DENDRAL program is a vehicle for studying problems of theory formation in science. The general strategy of Meta-DENDRAL is to reason from data to plausible generalizations and then to organize the generalizations into a unified theory. Three main subprobleras are discussed: (1) explain the experimental data for each individual chemical structure, (2) generalize the results from each structure to a l l structures, and (3) organize the generalizations into a unified theory. The program is built upon the concepts and programmed routines already available in the Heuristic DENDRAL performance program, but goes beyond the performance program in attempting to formulate the theory which the performance program will use."In IJCAI-71: INTERNATIONAL JOINT CONFERENCE ON ARTIFICIAL INTELLIGENCE. British Computer Society, London. pp. 40-50


Heuristic DENDRAL: A Program for Generating Explanatory Hypotheses in Organic Chemistry

Classics

"A computer program has been written which can formulate hypotheses from a given set of scientific data. The data consist of the mass spectrum and the empirical formula of an organic chemical compound. The hypotheses which are produced describe molecular structures which are plausible explanations of the data. The hypotheses are generated systematically within the program's theory of chemical stability and within limiting constraints which are inferred from the data by heuristic rules. The program excludes hypotheses inconsistent with the data and lists its candidate explanatory hypotheses in order of decreasing plausibility. The computer program is heuristic in that it searches for plausible hypotheses in a small subset of the total hypothesis space according to heuristic rules learned from chemists."In Meltzer, B., Michie, D., and Swann, M. (Eds.), Machine Intelligence 4, pp. 209-254. Edinburgh University Press


An approach to automatic theory formation

Classics

In von Foerster, H. (ed) Illinois Symposium on Principles of Self-Organization, Univ. of Illinois, Urbana, IL (1960)