arXiv subjects

Ross D. King

Publications and source records attributed to Ross D. King.

23 records · Page 2Linked to original sources

arXiv2017

Meta-QSAR: a large-scale application of meta-learning to drug design and discovery

We investigate the learning of quantitative structure activity relationships (QSARs) as a case-study of meta-learning. This application area is of the highest societal importance, as it is a key step in the development of new medicines. The standard QSAR learning problem is: given a target (usually a protein) and a set of chemical compounds (small molecules) with associated bioactivities (e.g. inhibition of the target), learn a predictive mapping from molecular representation to activity. Although almost every type of machine learning method has been applied to QSAR learning there is no agreed single best way of learning QSARs, and therefore the problem area is well-suited to meta-learning. We first carried out the most comprehensive ever comparison of machine learning methods for QSAR learning: 18 regression methods, 6 molecular representations, applied to more than 2,700 QSAR problems. (These results have been made publicly available on OpenML and represent a valuable resource for testing novel meta-learning methods.) We then investigated the utility of algorithm selection for QSAR problems. We found that this meta-learning approach outperformed the best individual QSAR learning method (random forests using a molecular fingerprint representation) by up to 13%, on average. We conclude that meta-learning outperforms base-learning methods for QSAR learning, and as this investigation is one of the most extensive ever comparisons of base and meta-learning methods ever made, it provides evidence for the general effectiveness of meta-learning over base-learning.

cs.AI↗

arXiv2016

On the Use of Computer Programs as Money

Money is a technology for promoting economic prosperity. Over history money has become increasingly abstract, it used to be hardware, gold coins and the like, now it is mostly software, data structures located in banks. Here I propose the logical conclusion of the abstraction of money: to use as money the most general form of information - computer programs. The key advantage that using programs for money (program-money) adds to the technology of money is agency. Program-money is active and thereby can fully participate in economics as economic agents. I describe the three basic technologies required to implement program-money: computational languages/logics to unambiguously describe the actions and interactions of program-money; computational cryptography to ensure that only the correct actions and interactions are performed; and a distributed computational environment in which the money can execute. I demonstrate that most of the technology for program-money has already been developed. The adoption of program-money transfers responsibility from human economic agents to money itself and has great potential economic advantages over the current passive form of money. For example in microeconomics, adding agency to money will simplify the exchange of ownership, ensure money is only used legally, automate the negotiation and forming of contracts, etc. Similar advantages occur in macroeconomics, where for example the control of the money supply could be transferred from central banks to money. It is also possible to envisage money that is not owned by any external human agent or corporation. One motivation for this is to force economic systems to behave more rationally and/or more like a specific economic theory, thereby increasing the success of economic forecasting.

q-fin.GN↗

arXiv2016

Computing exponentially faster: Implementing a nondeterministic universal Turing machine using DNA

The theory of computer science is based around Universal Turing Machines (UTMs): abstract machines able to execute all possible algorithms. Modern digital computers are physical embodiments of UTMs. The nondeterministic polynomial (NP) time complexity class of problems is the most significant in computer science, and an efficient (i.e. polynomial P) way to solve such problems would be of profound economic and social importance. By definition nondeterministic UTMs (NUTMs) solve NP complete problems in P time. However, NUTMs have previously been believed to be physically impossible to construct. Thue string rewriting systems are computationally equivalent to UTMs, and are naturally nondeterministic. Here we describe the physical design for a NUTM that implements a universal Thue system. The design exploits the ability of DNA to replicate to execute an exponential number of computational paths in P time. Each Thue rewriting step is embodied in a DNA edit implemented using a novel combination of polymerase chain reactions and site-directed mutagenesis. We demonstrate that this design works using both computational modelling and in vitro molecular biology experimentation. The current design has limitations, such as restricted error-correction. However, it opens up the prospect of engineering NUTM based computers able to outperform all standard computers on important practical problems.

cs.CC↗

arXiv2011

Qualitative System Identification from Imperfect Data

Experience in the physical sciences suggests that the only realistic means of understanding complex systems is through the use of mathematical models. Typically, this has come to mean the identification of quantitative models expressed as differential equations. Quantitative modelling works best when the structure of the model (i.e., the form of the equations) is known; and the primary concern is one of estimating the values of the parameters in the model. For complex biological systems, the model-structure is rarely known and the modeler has to deal with both model-identification and parameter-estimation. In this paper we are concerned with providing automated assistance to the first of these problems. Specifically, we examine the identification by machine of the structural relationships between experimentally observed variables. These relationship will be expressed in the form of qualitative abstractions of a quantitative model. Such qualitative models may not only provide clues to the precise quantitative model, but also assist in understanding the essence of that model. Our position in this paper is that background knowledge incorporating system modelling principles can be used to constrain effectively the set of good qualitative models. Utilising the model-identification framework provided by Inductive Logic Programming (ILP) we present empirical support for this position using a series of increasingly complex artificial datasets. The results are obtained with qualitative and quantitative data subject to varying amounts of noise and different degrees of sparsity. The results also point to the presence of a set of qualitative states, which we term kernel subsets, that may be necessary for a qualitative model-learner to learn correct models. We demonstrate scalability of the method to biological system modelling by identification of the glycolysis metabolic pathway from data.

cs.AI↗

arXiv2011

Numbers as Data Structures: The Prime Successor Function as Primitive

The symbolic representation of a number should be considered as a data structure, and the choice of data structure depends on the arithmetic operations that are to be performed. Numbers are almost universally represented using position based notations based on exponential powers of a base number - usually 10. This representations is computationally efficient for the standard arithmetic operations, but it is not efficient for factorisation. This has led to a common confusion that factorisation is inherently computationally hard. We propose a new representation of the natural numbers based on bags and using the prime successor function as a primitive - prime bags (PBs). This data structure is more efficient for most arithmetic operations, and enables numbers can be efficiently factored. However, it also has the interesting feature that addition appears to be computationally hard. PBs have an interesting alternative interpretation as partitions of numbers represented in the standard way, and this reveals a novel relationship between prime numbers and the partition function. The PB representation can be extended to rational and irrational numbers, and this provides the most direct proof of the irrationality of the square root of 2. I argue that what needs to be ultimately understood is not the peculiar computation complexity properties of the decimal system (e.g. factorisation), but rather what arithmetical operator trade-offs are generally possible.

cs.CC↗