1973513
A quantum mechanics based representation of molecules for machine inference
2075186
An assessment of submissions made to the Predictive Toxicology Evaluation Challenge
Constructing "good" models for chemical carcinogenesis was identified in IJCAI-97 as providing a substantial challenge to "knowledge discovery" programs. Attention was drawn to a comparative exercise which called for predictions on the outcome of 30 rodent carcinogenicity bioassays. This-the Predictive Toxicology Evaluation (or PTE) Challenge - was seen to provide AI programs with an opportunity to participate in an enterprise of scientific merit, and a yardstick for comparison against strong competition. Here we provide an assessment of the machine learning (ML) submissions made. Models submitted are assessed on: (1) their accuracy, in comparison to models developed with expert collaboration; and (2) their explanatory value for toxicology. The principal findings were: (a) using structural information available from a standard modelling package, layman-devised features, and outcomes of established biological tests, results from MLderived models were at least as good as those with expert-derived techniques. This was surprising; (b) the combined use of structural and biological features by ML-derived models was unusual, and suggested new avenues for toxicology modelling. This was also unexpected; and (c) significant effort was required to interpret the output of even the most "symbolic" of ML-derived models. Much of this could have been alleviated with measures for converting the results into a more "toxicology-friendly" form. As it stands, their absence is sufficient to prevent a whole-hearted acceptance of these promising methods by toxicologists. This suggests that ML techniques have been able to respond -not fully, but nevertheless substantially -to the PTE Challenge.
14415508
A Comparative Study of Classification Algorithms: Statistical, Machine Learning and Neural Network
The aim of the Stat Log project is to compare the performance of statistical, machine learning, and neural network algorithms, on large real world problems. This paper describes the completed work on classification in the StatLog project. Classification is here defined to be the problem, given a set of multivariate data with assigned classes, of estimating the probability from a set of attributes describing a new example sampled from the same source that it has a pre-defined class. We gathered together a representative collection of algorithms from statistics (Naive Bayes, K-nearest Neighbour, Kernel density, Linear discriminant, Quadratic discriminant, Logistic regression, Projection pursuit, Bayesian networks), machine learning (CART, C4.5, NewID, AC2, CAL5, CN2, ITrule — only propositional symbolic algorithms were considered), and neural networks (Backpropagation, Radial basis functions, Kohonen). We then applied these algorithms to eight large real world classification problems: four
8863872
The Predictive Toxicology Evaluation Challenge
Can an AI program contribute to scientific discovery? An area where this gauntlet has been thrown is that of understanding the mechanisms of chemical carcinogenesis. One approach is to obtain Structure-Activity Relationships (SARs) relating molecular structure to cancerous activity. Vital to this are the rodent carcinogenicity tests conducted within the US National Toxicology Program by the National Institute of Environmental Health Sciences (NIEHS). This has resulted in a large database of compounds classified as carcinogens or otherwise. The Predictive-Toxicology Evaluation project of the NIEHS provides the opportunity to compare carcinogenicity predictions on previously untested chemicals. This presents a formidable challenge for programs concerned with knowledge discovery. Desirable features of this problem are: (1) involvement in genuine scientific discovery; (2) availability of a large database with expert-certified classifications; (3) strong competition from methods used by chemists; and (4) participation in true blind trials, with results available by next IJCAI. We describe the materials and methods constituting this challenge, and provide some initial benchmarks. These show the Inductive Logic Programming tool Progol to be competitive with current state-of-the-art. The challenge described here is aimed at encouraging AI programs to avail themselves the opportunity of contributing to an enterprise with immediate scientific value.
5159247
Finding Frequent Substructures in Chemical Compounds
The discovery of the relationships between chemical structure and biological function is central to biological science and medicine. In this paper we apply data mining to the problem of predicting chemical carcinogenicity. This toxicology application was launched at IJCAI'97 as a research challenge for artificial intelligence. Our approach to the problem is descriptive rather than based on classification; the goal being to find common substructures and properties in chemical compounds, and in this way to contribute to scientific insight. This approach contrasts with previous machine learning research on this problem, which has mainly concentrated on predicting the toxicity of unknown chemicals. Our contribution to the field of data mining is the ability to discover useful frequent patterns that are beyond the complexity of association rules or their known variants. This is vital to the problem, which requires the discovery of patterns that are out of the reach of simple transformations to frequent itemsets. We present a knowledge discovery method for structured data, where patterns reflect the one-to-many and many-to-many relationships of several tables. Background knowledge, represented in a uniform manner in some of the tables, has an essential role here, unlike in most data mining settings for the discovery of frequent patterns.
594009
An Assessment of ILP-Assisted Models for Toxicology and the PTE-3 Experiment
The Predictive Toxicology Evaluation (or PTE) Challenge provided Machine Learning techniques with the opportunity to compete against specialised techniques for toxicology prediction. Toxicity models that used findings from ILP programs have performed creditably in the PTE-2 experiment proposed under this challenge. We report here on an assessment of such models along scales of: (1) quantitative performance, in comparison to models developed with expert collaboration; and (2) potential explanatory value for toxicology. Results appear to suggest the following: (a) across of range of class distributions and error costs, some explicit models constructed with ILP-assistance appear closer to optimal than most expert-assisted ones. Given the paucity of test-data, this is to be interpreted cautiously; (b) a combined use of propositional and ILP techniques appears to yield models that contain unusual combinations of structural and biological features; and (c) significant effort was required to interpret the output, strongly indicating the need to invest greater effort in transforming the output into a "toxicologist-friendly" form. Based on the lessons learnt from these results, we propose a new predictive toxicology evaluation experiment - PTE-3 - which will address some important shortcomings of the previous study.
17042004
Case study on statistically estimating minimum makespan for flow line scheduling problems
Abstract Lower bounds are typically used to evaluate the performance of heuristics for solving combinatorial minimization problems. In the absence of tight analytical lower bounds, optimal objective-function values may be estimated statistically. In this paper, extreme value theory is used to construct confidence-interval estimates of the minimum makespan achievable when scheduling nonsimilar groups of jobs on a two-stage flow line. Experimental results based on randomly sampled solutions to each of 180 randomly generated test problems revealed that (i) least-squares parameter estimators outperformed standard analytical estimators for the Weibull approximation to the distribution of the sample minimum makespan; (ii) to evaluate each Weibull fit reliably, both the Anderson–Darling and Kolmogorov–Smirnov goodness-of-fit tests should be used; and (iii) applying a local improvement procedure to a large sample of randomly generated initial solutions improved the probability that the resulting Weibull fit yielded a confidence interval covering the minimum makespan.
15579646
BLID: An Application of Logical Information Systems to Bioinformatics
BLID (Bio-Logical Intelligent Database) is a bioinformatic system designed to help biologists extract new knowledge from raw genome data by providing high-level facilities for both data browsing and analysis. We describe BLID’s novel data browsing system which is based on the idea of Logical Information Systems. This enables combined querying and navigation of data in BLID (extracted from public bioinformatic repositories). The browsing language is a logic especially designed for bioinformatics. It currently includes sequence motifs, taxonomies, and macromolecule structures, and it is designed to be easily extensible, as it is composed of reusable components. Navigation is tightly combined with this logic, and assists users in browsing a genome through a form of human-computer dialog.
7168849
Constraint-based hypertext for argumentation
In this paper we describe a hypertext system we are developing for the support of reasoned argumentation: the EUCLID project. We use the project to address two general problems arising with hypertext: the problems of controlling user/document interaction, and the problem of controlling the screen. We suggest that guiding users' interaction with hypertext is difficult because of the unique form of discourse that hypertext represents, and that structuring user/document interaction can be achieved through specializing to a particular type of material and designing the hypertext system to respect the particular discourse structure characteristic of that material. EUCLID's design is tuned to the structure of reasoned discourse. The problem of screen management in EUCLID is a serious one, because our presentation of complex arguments requires mapping the complex logical relations between parts of realistic arguments onto complex spatial relations between items in the display. We describe a general system we are developing which provides this high degree of control for hypertext screen management. This system represents a constraint-based approach to hypertext, in which the items from the underlying database that are to be displayed may each contribute a number of constraints on the layout; a general constraint-satisfier then computes a screen layout that simultaneously satisfies these constraints. Each time an item is to be added to or deleted from the screen, the constraint set is adjusted and the screen layout is recomputed; thus the spatial relationships on the screen provide at all times a veridical representation of the underlying relations between displayed database items. This kind of strong screen control is demanded by hypertext applications which, like ours, are fine grained: the number of nodes and links being displayed number in the hundreds.
27924441
Fluorescent color factor calculation using dBASE-II
A software system utilizing dBASE-II operating on a dual-drive Apple II+ computer is described. Color factors and retention times for 15 amino acids and epsilon-(gamma-glutamyl)lysine dipeptide are calculated following high performance liquid chromatography. The software package produces a listing of acceptable limits for these parameters calculated as plus and minus 2 standard deviations of the mean. The code is distributed in source form.