Thursday, August 16, 2007

Integration of Research Tasks in Modeling Discoveries in Particle Physics

INTEGRATION OF RESEARCH TASKS IN
MODELING DISCOVERIES IN PARTICLE PHYSICS
Sakir Kocabas

Pat Langley
(langley @ cs.stanford.edu)
Robotics Laboratory, Computer Science Dept.,
Stanford University, Stanford, CA 94305 USA

Abstract:
This paper describes a discovery system, BR-4, which integrates several research tasks in modeling the discovery of certain quantum properties and conservation laws by physicists in this century. The program is directed by consistency and completeness constraints, and has the capabilities of theory formation and theory revision in its domain, and of explaining its knowledge state by these constraints . BR-4 is capable of formulating new elementary particles and particle reactions, and proposing observations to test their existence. The program revises its domain theory when it detects formal and theoretical contradictions, and when its domain theory conflicts with observational data.

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* Also affiliated with ITU, Faculty of Space Sciences and Technology, Istanbul, Turkey.

** Also affiliated with the Institute for the Study of Learning and Expertise, 2451 High St., Palo Alto, CA 94301 USA.

1. Introduction
Computational modeling of discovery has been the focus of attention by several research groups in the last ten years, and a number of models with different capabilities have been developed. These capabilities include goal selection, experime nt design, data collection, expectation setting, quantitative reasoning, concept formation, hypothesis formation, theory formation, theory revision, explanation, and paradigm shifts by qualitative models. In current models only a few of these discovery tasks have been integrated in one system. The integration of discovery tasks continues to be a difficult problem in this reearch area of artificial intelligence.

The subject of this paper is an integrated discovery model BR-4, with the capabilities of theory formation, event prediction, data acquisition, explanation, and theory revision. Before we describe the system and its behavior, it is appropri ate to present some background information about its task domain, particle physics.

1.1. The Domain of Particle Physics

Particle physics studies the nature of elementary particles - the building blocks of matter - and interactions among these entities. The basic phenomena in this field take the form of reactions, similar in many ways to those found in chemistry. For instance, two such observed reactions* are

p + p --> p + n + pi
pio --> g + g


where the symbols p, n, pi, pio and g represent the proton, neutron, pion, pion-zero and gamma particles, respectively.

As in chemistry, physics require that reactions among elementary particles obey certain conservation laws. For instance, one of the most basic laws states that any such reaction conserve electric charge of the particles involved. Electric charge is an example of a quantum property, and one of the main tasks in particle physics concerns the assignment of values for quantum properties such that observed reactions conserve those properties. Thus, both of the above reactions conserve electric charge provided we assign the commonly accepted charges 1 to p, 0 to n, 1 to pi, 0 to pio, and 0 to g. Other assignments are also possible for this pair of reactions, but they would not be consistent with other observed particles.

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* Typically, physicists infer the occurence of such reactions from tracks in cloud chambers and similar evidence. We will not attempt to model this inference process here, and instead will simply treat reactions as though they are directly observed.

The concern with conservation also explains why some particle reactions are never observed. For example, the process of beta decay,

n --> p + e + /nu,

in which a neutron decays into a proton p, an electron e, and an antineutrino /n , has been widely detected, in contrast, the decay of protons, as in the reactions

p -> pi + pio
p -> /e + g

has never been seen despite its inherent plausibility. All three reactions satisfy conservation of energy and electric charge, yet only the first occurs in nature. However, one can explain the absence of the other reactions by the existence of another quantum property, the baryon number, that must also be conserved and that these two reaction would violate. Thus, another central task in particle physics involves the explanation of unobserved reactions through the postulation of new qantum numbers.

Other activities include the postulation of new particles, either on theoretical or empirical grounds, and the prediction of reactions that satisfy known conservation laws. Testing such predictions leads into the realm of experimental particle phsics, which we will not address here. But the above pursuits cover a wide range of behaviors that occur in this scientific field.

The above analysis of the discovery tasks suggests that six basic operations play a central role in particle physics. First, one must have a representation to receive and evaluate data about domain objects and events, Second, for a given set of particles, quantum numbers and observed reactions, one must be able to determine a set of quantum values that satisfy conservation for those reactions. Third, one must have a mechanism to explain the currently observed and unobservable reactions in terms of the constraints of the model. Fourth, one must be able to posit new quantum properties that account for the absence of unobserved reactions. Fifth, one requires an operator that posits new particles and determine their role in known reactions. Finally, one must have some mechanism for predicting reactions that have not yet been observed, but which follow from the current theoretical model. We have incorporated these operators into BR-4, where they play a central role in the process of theory formation and revision. (We will refer to them as Read-Data, Determine-Values, Explain-Event, Posit-Property, Posit-Particle, and Predict-Reaction, respectively.)

Operators of this sort must alter some internal representation that contains hypotheses about the particles, properties, and reactions that exist. This representation can take many forms, but following Valdes-Perez et al. (1993), one can view it as two matrices. One matrix lists particles against quantum properties, with each matrix entry specifying the value for a specific particle on a specific prorperty. The other matrix lists particles against reactions, with an entry containing the total number of times the particle occurs in the reaction. In this light, the operator for determining quantum values alters entries in the first matrix, whereas each of the other three operators (Posit-Property, Posit-Particle, and Predict-Reaction) extends one or both matrices along one of their dimensions.

In the next section we describe the knowledge representation and the discovery operators of BR-4 together with its control structure in modeling several different discovery taks ith illustrative examples from particle physics. This will be followed by a discussion on the system's methods and proections for future work. The paper ends with a summary of the conclusions drawn from this research.

2. The System's Knowledge Representation and Behavior
In this section we describe the program's knowledge representation methods and its behavior in modeling certain discoveries in particle physics. The program uses a structured knowledge representation similar to qualitative schemas as in AbE (O'Rorke et al, 1990) and the other recent discovery models.

2.1. Knowledge Representation

BR-4's knowledge organization distinguishes descriptive and prescriptive knowledge. The former type of knowledge is represented as frames, and the latter as a series of operators and functions. The program has six operators which are named as follows: Read-Data, Determine-Values, Explain-Event, Posit-Property, Posit-Particle and Predict-Reaction.
The main data items of BR-4 are elementary particles and their reactions. Both are represented as frames in the system's knowledge base. Particle frames include the name of the particle, the quantum properties and their values. The general form of a particle frame is as follows:

frame: P (frame name)
class : particle
q1 : v1
q2 : v2
.......
qn : vn.

where P is the name of the particle, q1,...,qn the quantum properties, and v1,...,vn the corresponding quantum values, which can be -1, 0, or 1.
Particle reactions are represented in a similar way, this time containing information about the reactions, such as the particles involved, the reaction conditions, the physical status of the reaction, and its validity under the current theory. The general form of a particle reaction frame is as follows:

frame: reaction
class : physical event
actual status : A
logical status : L, logical_status(N,L)
reactants : R
products : P
active properties : Q, active_properties(N,Q)
reactants properties : Rp, reactants_properties(Q,Rp)
products properties : Pp, products_properties(Q,Pp)
conditions : (Rp = Pp) or (Rp =/= Pp).

where A indicates whether the reaction has been physically observed or unobserved, and L indicates whether the reaction is valid or invalid under the current theoretical knowledge of the system. R and P are the lists of the particles involved in the reaction as the reactants and the products respectively. Q indicates the vector of quantum properties that play an active role in the reaction, while Rp and Pp are the quantum value vectors of the reactants and the products. Normally, particle reactions are added to the program's knowledge base (e.g. for the reaction (n --> p + e + /nu) as follows:

frame: r1
class = reaction
actual status = observed
reactants = [n]
products = [p,e,/nu].

Such input reaction frames are then transformed into the form below by the Read-Data operator acting on the parent frame:

frame: r1,
class = reaction
actual status = observed
logical status = valid
reactants = [n]
products = [p,e,/nu]
active properties = [q0, q1]
reactants properties = [1, 0]
products properties = [1, 0]
conditions = {[1,0] = [1,0]}.

The amended slots are added after their values are calculated by the Read-Data operator. In this wa, the system's domain theory is built, onwhich BR-4's other operators act as described below in a control structure summarized in Figure 1.

___________
| Read Data | <-- new data
|___________|
| |
__|____|___ ___________
| |--->| Explain |
| | |_Event_____|
| | _____|_____
| |--->| Determine |<------
| Domain |<---|_Value_____| |
| Theory | _____|_____ |
| |--->| Posit |_______|
| |<---|_Property__| |
| | _____|_____ |
| |--->| Posit |_______|
| |<---|_Particle__|
| | _____|_____
| |--->| Predict |
|___________|<---|_Reactions_|


Figure 1. BR-4's general control structure in the
discovery of quantum properties

2.2. Theory Formation and Revision

The program starts with a simple domain theory about several particles and a small number of observable reactions. BR-4's theory formation activites are driven by its Explain-Event operator which acts on particle reaction frames, looking for reactions which cannot be explained with the system's consistency and completeness contraints. The consistency condition states that any observed particle reaction must be valid by the system's domain theory, where validity is defined as compliance with the quantum conservation laws. An inconsistent reaction in this sense, is unexplainable by the Explain-Event operator.

There are two heuristics for eliminating such contradictions. One is to revise the quantum values of particles in a depth-first search with backtracking through the space of values, until a consistent value set is found. The second heuristic is to introduce a hidden particle to balance the reaction, in either the input or the output, positing that it actually takes part in the reaction but for some reason is not directly observable. The system then computes the property values for this particle, identifying it with an already known particle, or creating an entirely new particle. The first heuristic is applied by the Determine-Values operator and the second one by Posit-Particle.

The completeness condition is defined over unobserved reactions. Any unobserved particle reaction must be violating some quantum conservation law. If the domain theory of BR-4 contains an unobservable reaction that does not seem to violate a quantum conservation law, then this is also an unexplainable event for the Explain-Event operator. This means that the system's domain theory is incomplete regarding the unobserved reaction. In such cases, the system's Posit-Property operator takes control, which posits a new quantum property also to be conserved in observed particle reactions, but not by the unobserved reactions. Determining the values of this property requires search, first for the particles in the missing reaction, and an embedded search for the values of particles in other reactions. This search is carried out by the Determine-Values operator, and as before, if the system arrives at a partial combination of values that rules out an observed reaction or fails to eliminate the unobserved one, it backtracks and considers alternative paths until it finds an acceptable set.

We can extend the notion of incompleteness to include theories that do not explicitly specify all reactions that follow from them, as occurs when BR-4's Posit-Particle postulates a ne particle. In this situation, the system's Predict-Reactions operator systematically generates all possible reactions (decays and collisions) of the ne particle involving one, two or three other known particles. For each such tentative reaction R, the program predicts that R will occur if it conserves all known properties.

3. Illustrative Examples From Particle Physics
In this section we describe the behavior of BR-4 on three examples of discovery fom the history of particle physics, involving the neutrino, baryon and lepton numbers, and electron and muon numbers.

Table 1. The quantum values of particles known prior
to the discovery of the neutrino.
-----------------------------------------------------
Particle mass charge spin

g 0.0 0 1
e 0.51 -1 1/2
p 938.26 1 1/2
n 939.55 0 1/2
/e 0.51 1 1/2

n 0.0 0 1/2
/n 0.0 0 1/2
-----------------------------------------------------

3.1. Discovery of the Neutrino

Until the early 1930's, scientists knew only a few elementary particles, shown in Table 1 along with their mass and their values on the three known quantum properties, energy, charge and spin. The known reactions were also limited to a small number:


p + p --> p + p
e + /e --> g
g --> e + /e


This situation changed after the discovery of the neutron in 1932, when experiments on beta decay revealed the reaction
n --> p + e

in which a neutron decays into a proton and an electron. However, this reaction was problematic in that it violated the conservation of energy and spin, with the total energy and spin counts unbalanced in the reaction. Rather than abandon the conservation law, physicists postulated the presence of a new particle,* also generated during beta decay, that would balance out the missing energy and spin. Although not visible in the reaction, they inferred the property values for this particle from the values for the other particles in the decay process. They concluded that this neutrino has zero rest mass, no electrical charge, and a spin of one half.

Given the reactions above and the quantum numbers in Table 1, BR-4 responds in a similar manner. The system's Explain-Event operator cannot explain the fourth reaction, as it detect passes control to Posit-Property. This operator considers to assign alternative spin values in an attempt to find a consistent set of values that would balance the reaction. But in this case, BR-4 is not allowed to modify the spin values, as these are assumed to be correctly established by observation. This leaves revision of the unbalanced reaction as the

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* In the early 1930's there were serious debates among physicists as to the validity of the conservation laws in the subatomic world.

Table 2. Particle reactions that were (a) observed and (b) not observed
in experiments after the introduction of the particles in Table 1.
-----------------------------------------------------------------------
a) Observed reactions b) Unobserved reactions

p + p --> p + p p --> /e + g
n --> p + e + /nu p --> /e + e + /e
/e + e --> g p --> /e + g + g
g + p --> e + /e + p
/nu + p --> n + /e
nu + n --> p + e
-----------------------------------------------------------------------

only solution as the control passes to the Posit-Particle operator, which adds an extra particle to the output side of the reaction, giving

n --> p + e + nu.

Using the conservation laws, Determine-Values computes the charge and spin of the new particle, nu, as 0 and 1/2 respectively. Another possible revision would have added a new particle with opposite properties to /n, to the input side of the reaction, but physicists favored the former solution as they were thinking in terms of a decay process.

However, the inclusion of the neutrino and its antiparticle leaves the theory incomplete, in that they imply reactions with other known particles. BR-4's Predict-Reactions operator finds no decays for the neutrino, but it does find three collision reactions that are consistent with the theory:

/nu + p --> n + /e
nu + n --> p + e
nu + /nu --> g

which are predicted to be observed in experiments. The first two of these were later detected by physicists. The third reaction has a very low probablity and is rather difficult to detect.

3.2. Proposing Baryon and Lepton Numbers

The discovery of the neutrino left physicists with seven elementary particles,* having the properties and values shown in Table 1. Physicists realized that the existence of these particles, combined with known quantum conservation laws, implied a variety of reactions. Subsequent observations revealed evidence for the predicted reactions in Table 2 (a) but not for those shown in Table 2 (b). For some reason, the three predicted decays of the proton did not occur in nature. To explain this, physicists proposed a new quantum property, known as the baryon number.**
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* The neutrino-antineutrino distinction as experimentally verified in the late 1950's.
** Stuckelberg proposed this new quantum property in 1938 as the protonic charge which was later to be called the baryon number.

Table 3. The quantum values for elementary particles known in 1953
after the discovery of baryon and lepton numbers.
--------------------------------------------------------------------
Particle mass charge spin baryon lepton

g 0.00 0 1 0 0
e 0.51 -1 1/2 0 1
p 938.26 1 1/2 1 0
n 939.55 0 1/2 1 0
/e 0.51 1 1/2 0 -1
nu 0.00 0 1/2 0 1
/nu 0.00 0 1/2 0 -1
mu 105.60 -1 1/2 0 1
/mu 105.60 1 1/2 0 -1
pi 139.60 1 - 0 0
/pi 139.60 -1 - 0 0
pio 135.00 0 - 0 0
---------------------------------------------------------------------

BR-4's Predict-Reactions operator proposes the same reactions, but the Explain-Event operator cannot explain the absence of the reactions in Table 2 (b). The program selects the first reaction, p --> /e + g, and turns it into a set of inequalities, each based on a different combination of values for the particles involved. In this case, it would generate the four ineualities

1 =/= 0 + 0
1 =/= 1 + 1
0 =/= 1 + 0
0 =/= 0 + 1

The Determine-Values operator then selects one of these value sets, say the first, p =1, /e = 0, g = 0, and tests them in the observed reactions, say n --> p + e + /nu, this time treating it as an equality, and obtains

n = 1 + 0 + /nu

which leaves the property values for n and /nu unspecified. Two value sets are possible for this pair, n = 1, /nu = 0 and n = 0, /nu = -1. The first value set is consistent with all the then known reactions, while the second set is inconsistent with the reaction nu + n --> p + e. At any point, detection of an unbalanced reaction that violates conservation of the new property causing backtracking to one of the alternative value sets. If the search exhausts all such sets produced from observed reactions, the system backtracks further and considers alternative value sets generated from the unobserved reactions.

Given the experimental results in Table 2, BR-4 arrives at the value zero for all particles except the proton and neutron, to which it assigns the value one. These settings correspond to those obtained by physicists for the baryon number, which successfully explain the absence of the reactions in Table 2 (b).

Alternatively, by using the value set in the third inequality above, BR-4 would propose another quantum property by assigning the following values to particles: p = 0, n = 0, /e = -1, g = 0, and e = 1. These values correspond to the lepton numbers of elementar particles (see, Table 3).

Table 4. Some particle reactions that were (a) observed and (b) not
observed in experiments after the discovery of baryon and lepton numbers.
----------------------------------------------------------------------
a) Observed reactions b) Unobserved reactions

pi --> /nu + mu mu --> e + g
/pi --> mu + /nu pi --> /mu + g
mu --> e + nu + /nu pi --> /e + g
/mu --> /e + /nu + nu
pio --> g + /e + e
pio --> g + g
pio --> e + e + /e + /e
----------------------------------------------------------------------

In 1935, Yukawa had proposed the existence of additional particles with the mass of about 100 MeV in the nucleus. The reasoning behind Yukawa's proposal, which we have not attempted to model, involved energy calculations on atomic nuclei. Later, in the 1940s, observations on cosmic rays revealed five such particles: the muon (mu) and anti-muon (/mu), the pion (pi) and anti-pion (/pi), and the pion-zero (pio), along with the property values in Table 4. Baryon and lepton numbers could explain the possibility and absence of the reactions of these particles in the 1950s. Some of these reactions are given in Table 5(a) and 5 (b).

3.3. Electron and Muon Numbers

With the discovery of the baryon and lepton numbers, physicists had produced a theory, involving 12 elementary particles and four quantum properties plus the relativistic masses of the particles, that was apparently consistent and complete. Table 3 reflects this state of physical knowledge. Some skepticisms remained, such as for the neutrino, which seemed very difficult to observe for theoretical reasons. However, in 1953, experiments revealed indirect evidence for the reaction

/nu + p --> n + /e.

Unfortunately, this reaction occurred when the anti-neutrino n had been generated through beta decay (n p + e + n ), but not when produced through muon decay (m --> e + nu + /nu).

To resolve this dilemma, scientists postulated that the two reactions actually generated two distinct types of neutrinos, calling the former an electron neutrino (ne) and the latter a muon neutrino (nu_mu). This distinction (and the analogous one for anti-neutrinos) introduced two additional rows in the table of particles. However, it also produced the unobserved reactions shown in Table 5(b), which physicists again sought to explain by introducing yet another property, which they named the electron number.

Our model cannot directly explain the historical distinction into two classes of neutrinos, but we believe it constitutes a variation on the heuristic for postulating new particles that originally led to inference of the neutrino. Once this distinction has been made, BR-4 realizes that its current theory is incomplete, in that it cannot explain the unobserved reactions involving the muon neutrino and its antiparticle. Postulating a new property, it searches the space of values using the same process as it used for the baryon and lepton numbers. The resulting values agree with those proposed by physicists for the electron number, but are not sufficient to rule out the unobserved reaction (pi --> /mu + g). Explanation of this omission requires introduction of yet another quantum property, this one corresponding to the muon number, which physicists postulated in 1962.

Table 5. Some particle reactions that were (a) observed and (b) not
observed in experiments after introducing distinction between electron
neutrinos (nu_e) and muon neutrinos (nu_mu).
----------------------------------------------------------------------
a) Observed reactions b) Unobserved reactions

pi --> /mu _ nu_mu mu --> e + g
/pi --> mu + /nu_mu /nu_mu + p --> n + /e
mu --> e + /nu_e + nu_mu nu_mu + n --> p + e

/mu --> /e + nu_e + /nu_mu pi --> /mu + g
pio --> g + e + /e pi --> /e + g
pio --> g + g
pio --> e + /e + e + /e
----------------------------------------------------------------------

4. Discussion of the Framework
Now that we have seen some examples of BR-4's operation, we can consider the implications of the model for research on scientific creativity, related work on scientific discovery, and some directions for future research on this topic.

4.1 Implications of the Model

Modern scientific research is one of the most complex human activities, requiring the use of different types of general and specific knowledge. It can also involve more than a dozen different search spaces ranging from scientific problem formulation through data collection and evaluation, to hypothesis formation, theory formation and theory revision (see, Kocabas, 1993). Within the research activities, different types of discovery and creativity can be distinguished as logico-mathematical, formal, theoretical and empirical discovery. Current computational models have shortcomings in capturing the details of historical discoveries for reasons described by Tweney (1990). However, this should not diminish their usefulness, as they can provide an overall look into the structure of the developments of theories both in their formation and revision processes. They can also be useful in analyzing the historical progress of scientific ideas and of the possibility of alternative ideas together with their implications.

In this study, our aim has not been to model the historical details of particle physics, but to show that certain computational mechanisms can account for theory formation and revision in this domain. The basic mechanisms in BR-4 -- search guided by heuristic knowledge -- bears close resemblance to those implicated in normal human problem solving, as studied by Newell and Simon (1972), as well as many others.

If correct, this view suggests that some of the creative activities in particle physics has much in common with everyday reasoning. However, modern scientific reasoning is much more reliant on logico-mathematical, theoretical and methodological knowledge than everyday reasoning in addition to empirical and commonsense knowledge. Unlike simple search spaces dealt with in everyday reasoning, it also has to deal with a number of different search spaces at the same time if it has to result in discoveries, or even to make progress at all (see, e.g., Klahr, 1994; Kocabas, 1993). Our model operates only in the spaces of empirical hypothesis and theory formation, event prediction, problem formulation and theory revision.

Previous models of scientific discovery, such as those described by Langley, Simon, Bradshaw, and Zytkow (1987), have taken a similar stance on the creative process. However, most such work has focused on limited aspects of scientific reasoning, such as the discovery of laws or the formation of structural theories.

With BR-4, we have attempted to cover a broader range of the discovery process within a unified framework. We described how the system formulates new problems whenever new data reveals its current theory to be either inconsistent or incomplete. In handling problems of inconsistency, BR-4 relies on depth-first search guided by algebraic and domain heuristics to explore the space of values for quantum properties, resorting to the postulation of new particles only if its search fails.

In dealing with incompleteness, the model predicts new reactions that follow from the introduction of new particles and posits new quantum properties to explain why some of these reactions never occur. The introduction of new particles and new properties constitute important examples of theory formation.

Our system does not provide a detailed account of the historical record, but it does explain several impressive discoveries at a more abstract level, using simple mechanisms of a familiar kind. This limited success provides further evidence that at least some types of scientific creativity does not require any special processes, but can be explained as a straightforward extension of existing theories of human cognition.

4.2 Related Work on Scientific Discovery

Our computational model of discovery draws many of its ideas from earlier work in this area. BR-4 is a direct descendant of Zytkow and Simon's (1986) STAHL, which modeled a variety of qualitative discoveries in the history of chemistry. The detection of inconsistencies in reactions played a central role in this system, with one of its responses being the introduction of new elements like phlogiston, which served much the same role in early chemistry as the neutrino did in particle physics.
Rose and Langley (1986) described STAHLp, a rational reconstruction of the earlier system that showed all of its discoveries could be explained in terms of inconsistencies and their resolution. In addition, they used the system to model a number of other reaction-oriented discoveries from the history of science. Moreover, their approach showed that dependency-directed reasoning simplified the theory revision process, letting their STAHLp handle problems with a search-control scheme that relied on simple hill climbing.

The BR-3 system, presented by Kocabas (1991), extended this framework to include the detection of incomplete theories, and the postulation of new properties to explain the absence of reactions. Kocabas applied this idea to the history of particle physics, using it to explain both the origin of several quantum numbers and the particular values assigned to them by scientists. In related work (Kocabas, 1994), he described another system TREV which formulates new particles and new reactions, but this system does not integrate these functions in its discovery process. BR-3 was the immediate precursor of BR-4, differing mainly in that the former lacked the ability to postulate new particles and to predict new reactions.

Valdes-Perez (in press) has described an alternative approach to discovery in particle physics, which he has implemented in the PAULI system. This scheme use a variation on linear programming to search the space of property values, subject to constraints that reflect observed and unobserved reactions. Also, Fischer and Zytkow (1992) have reported on GELL-MANN, a system designed to explain the formation of the quark theory, which also carries out a search through a space of parameter values subject to constraints.

A more general framework, proposed by Valdes-Perez, Simon, and Zytkow (1993), views the process of formulating structural models in terms of matrix operations. They show how many existing systems, including those described above, can be viewed in this light, with the basic operations involving the extension of a matrix along one or more dimensions and the revision of entries in the cells of the matrix. Our own BR-4 system also fits well into this framework, as suggested by our use of Valdes-Perez et al.'s terminology in Section 2.

Other research on theory revision seems less closely related. Rajamoney's (1990) COAST system designs experiments to distinguish between alternative structural models in physics, and Karp's (1990) HypGene uses a similar idea for biological theories. Kulkarni and Simon (1990) describe KEKADA, a computational model that integrates theory revision, experiment design, and problem formulation to model Krebs' discovery of the urea cycle. Shrager and Langley (1990) consider the relations among these systems in more detail.

4.3. Directions for Future Work

Although BR-4 provides an abstract account for some important developments in the history of particle physics, there remains considerable room for extensions to the model. One direction for improvement involves the notion of explanation. In some sense, the current system formulates explanations when it finds that a newly observed reaction is consistent with the existing theory or when it proposes a new property that rules out an unobserved reaction. However, BR-4 does not generate an explicit proof or other structure that connects assumptions and observations. In future work, we plan to model the explanatory process in more detail, with the system deducing the presence or absence of specific reactions from declara tive statements of quantum properties and conservation laws. In turn, this may let us recast BR-4's operators in terms of an abduction process (Ng & Mooney, 1990; O'Rorke et al., 1990) that modifies assumptions to explain known phenomena.

We also hope to extend the system to handle the introduction of componential models, which describe particles at one level as combinations of more primitive particles. Langley et al.'s (1987) DALTON took some initial steps along these lines to explain the relations between chemical molecules and elements, but we believe that we can adapt BR-4 to explain the origins of the quark theory and its alternatives. The basic task here involves explaining why elementary particles with some quantum properties exist and others do not. The constraints of consistency and completeness, which play such a central role in BR-4, seem well suited for this problem, which involves postulating new component particles (quarks), then searching the space of quantum values and their compositions that satisfy certain constraints (e.g., symmetry) for known particles and violate these constraints for nonexistent ones.

Finally, like most other models of scientific discovery, BR-4 ignores the interactions that occur among different researchers. Scientists cooperate along some dimensions, with theorists passing on predictions to experimentalists, who in turn report their observations to theorists. They also compete in developing theories to explain new findings, in discovering evidence for predicted events, and by noting errors in others' reasoning. The history of particle physics is rich in examples of such interactions, and we believe that some revisions to BR-4 will let us model some of them. In particular, we plan to assign different facets of the system's domain knowledge to different agents, which would communicate through a common representation; we will also let different agents explore different branches when search suggests alternative solutions.

5. Concluding Remarks
In this paper we presented BR-4, an abstract computational model of scientific discovery. We examined the system's behavior on three problems from particle physics, showing that it can replicate, though in a schematic way, important steps in the historical development of this field, some of which were considered major discoveries when first introduced. In particular, BR-4 proposes the existence of the neutrino to avoid violating conservation of spin, it invents baryon and lepton numbers to explain the absence of reactions involving proton decay, and it postulates electron and muon numbers to rule out unobserved neutrino reactions. In addition, the system can determine appropriate quantum values for each particle, and it can predict the reactions implied by a set of particles and quantum properties.

The BR-4 model accomplishes these feats using simple processes that play a central role in many aspects of human cognition. The system employs four basic operators for determining property values, creating new properties, positing new particles, and predicting reactions. Moreover, it uses consistency and completeness constraints to selectively apply these operators, and it incorporates depth-first control scheme to carry out search when necessary. The simplicity of these mechanisms, and their similarity to other processes observed in human behavior, suggest that one can explain some aspects of scientific creativity in similar terms.

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Goal Directed Discovery and Explanation in Particle Physics

GOAL DIRECTED DISCOVERY AND EXPLANATION
IN PARTICLE PHYSICS
Sakir Kocabas

Department of Artificial Intelligence
Tubitak - MRC, PK 21 Gebze, Turkey

Abstract:
This paper describes a goal directed discovery system, TREV, which models the disvery of certain quantum properties and conservation laws by physicists between 1920 and 1960. The program is directed by completeness and consistency constraints, and has the capability of explaining its knowledge state by these constraints. TREV is capable of formulating new elementary particles and particle reactions, and proposing observations to test their existence. According to the results of such observations, the program can revise its knowledge base (e.g. its hypotheses about the particles), until it achieves a consistent and complete theory of its domain.

1. Introduction
Goal directed discovery has been the focus of attention by several researchers in the last ten years, and a number of computational models with different capabilities have been developed. Among these systems, BACON (Langley, Simon, Bradshaw & Zytkow, 1987), has the capabilities of data collection, quantitative reasoning and hypothesis formation; IDS (Nordhausen & Langley, 1993) and FAHRENHEIT (Zytkow, 1987) have the features of data collection, qualitative and quantitative reasoning, and hypothesis formation; GLAUBER (Langley, et al., 1987), concept formation and the discovery of qualitative laws; STAHL (Zytkow & Simon, 1986), STAHLp (Rose & Langley, 1986), REVOLVER (Rose & LANGLEY, 1986), concept formation (i.e., the componential models of chemical substances or quark compositions of elementary particles) and theory revision; MECHEM (Valdes-Perez, 1992) discovery of reaction pathways; AbE (O'Rorke, Morris & Schulenburg, 1990), theory formation, explanation and theory revision by using qualitative schemas; GALILEO (Zytkow, 1990), theory formation; KEKADA (Kulkarni & Simon, 1988), goal selection, hypothesis formation, experiment design, and expectation setting; COAST (Rajamoney, 1990) and ECHO (Thagard, P. and Nowak, G., 1990), theory formation, theory revision and paradigm shifts by qualitative models; and BR-3 (Kocabas, 1991), theory formation and theory revision.

The subject of this paper is a goal directed discovery model TREV, with the capabilities of theory formation, experiment design, data acquisition, explanation, and theory revision. Before we describe the system and its behavior, it is appropriate to present some background information about its task domain, particle physics.

1.1 The Domain of Particle Physics

Until the last decade of the 19th century, material substances were thought to be consisting of indivisible atoms. Towards the end of that century, experiments with cathode ray tubes revealed the first elementary particle (the electron), which was to be identified as one of the basic components of an atom. Early in the 20th century, other elementary particles, the proton and the neutron were discovered. Later, observations on cosmic rays revealed a number of other particles such as the muon, pion, kaon, the neutrinos and the lambda particles. There are now well over a hundred elementary particles known, some of which are listed with their quantum properties in Table 1. Most of these particles are unstable, and quickly decay into a series of lighter and more stable particles such as the electron and neutrino, and into gamma rays. For example, a neutron decays to produce a proton, an electron and an antineutrino; and a pion decays into an antimuon and a neutrino:

n --> p + e + /nu
pi --> /mu + nu.
Particles also interact with one another under natural and experimental conditions, producing other elementary particles or gamma radiation. These reactions are called "particle transmutations". An example to such interactions is the high-energy electron-proton collision, which produces a neutron and a neutrino:

e + p --> n + nu.

The theoretical possibility of such particle reactions depend on a series of quantum conservation laws. According to these laws, quantum properties such as spin, lepton number, electrical charge, baryon number, strangeness, energy, and momentum are conserved in particle decays and collisions. However, some quantum properties may not be conserved in certain particle reactions, (e.g., the strangeness property is not conserved in weak interactions.)

Table 1. Some elementary particles and their quantum properties. With the exception of gamma, each particle has an antiparticle with opposite quantum values. The antiparticles are indicated with a '/' in the text (e.g. as in /n for anti-neutron).


----------------------------------------------------------------
electrical lepton baryon spin strangeness
charge number number
----------------------------------------------------------------
gamma 0 0 0 1 0
nu 0 1 0 1/2 0
mu -1 1 0 1/2 0
tau -1 1 0 1/2 0
e -1 1 0 1/2 0
pi 1 0 0 0 0
pi0 0 0 0 0 0
k 1 0 0 0 1
k0 0 0 0 0 1
p 1 0 1 1/2 0
n 0 0 1 1/2 0
----------------------------------------------------------------

1.2 Theory Development in Particle Physics

The earliest known laws about elementary particle reactions were the energy and charge conservation laws. The law of the conservation of charge can be stated as follows: The sum of the charges of the initial particles entering a reaction is equal to the sum of the charges of the final particles. The following reactions conserve electrical charge and have been "observed" by physicists:

p + p --> p + n + pi
pi0 --> gamma + gamma

where p, n, pi, pi0, and gamma designate the proton, neutron, pion, pion-zero and gamma particles respectively. It has been known since early this century that the proton and electron have opposite and unit electrical charges. The neutron has been known to be unstable, decaying into a proton, an electron, and an antineutrino in what is called "beta decay", or

n --> p + e + /nu
but a proton decay has never been observed, and the stability of this particle had puzzled the physicists. Why does it not decay into lighter particles? Reactions such as

p --> pi + pi0
p --> /e + gamma

never happen despite the fact that they apparently obey the charge conservation law. A theoretical framework based only on the charge conservation law would not be capable of explaining the absence of these reactions. In other words, such a theory would be incomplete concerning particle reactions.
The discrepancy between the theoretically valid and physically observable reactions was a conflict that had to be resolved. Physicists resolved these conflicts by postulating new quantum properties and conservation laws, so that theoretically valid but physically unobservable reactions were rendered theoretically invalid by these laws (see, Omnes, 1970; Griffiths, 1987). In this way the absence of these reactions were explained by their violation of the conservation of the new quantum property. The next problem was to find the quantum value distribution of the new property over the elementary particles.

=====================================
To illustrate how such conflicts were resolved, let us consider a reaction which conserves electrical charge but has not been observed

p --> pi + pi0.

Let us assume that this reaction violates the conservation of a new property (e.g., the "protonic charge"). Now, if we arbitrarily assign the new charge value to the proton as one and assume that the other particles, pi and pi0, do not have this charge (i.e., they both have zero protonic charge), then the reaction would be unbalanced by the new charge (i.e., 1 =/= 0 + 0). This would explain why the reaction had never been observed. Nevertheless, the value set [1,0,0] is not the only one that makes the reaction unbalanced, as the values [0,1,1], [0,1,0], [0,0,1] and [1,1,1] produce the same effect.
On the other hand, the new quantum values make some observed reactions unbalanced, as in

p + p --> p + n + pi
p + /pi --> n + pi0

These reactions conserve electrical charge, but not the "known" values of the new charge. This can be seen by substituting the protonic charge values:

1 + 1 = 1 + n + 0
1 + /pi = n + 0

This suggests that some of the other particles in these reactions must have nonzero protonic charge. Here, if we assign the protonic charge value of one to the neutron and zero to /pi, the reactions would be balanced. However, other valid and observed reactions may conflict with the assigned values, and we may have to revise some of the assumptions about the protonic charge values of particles accordingly.

+++++++++++++++++++
TREV, like its predecessor BR-3 (Kocabas, 1991) rediscovers the quantum properties in the same way as explained above. As the program's goal is to achieve a consistent and complete knowledge state, it postulates new hypotheses, and revises its domain knowledge until it achieves its goal state. In this way TREV models the discoveries of the lepton, baryon, electron, and muon number properties in particle physics. Apart from its theory formation and theory revision capabilities, the program has also the ability of proposing experiments and providing explanations for its assumptions about its domain objects.

In the remaining part of this paper we first present an overview of the system, and describe its behaviour in modeling the discoveries of the quantum properties, in proposing experiments, and in providing explanations. This is followed by a comparative discussion on the system's research goals, knowledge representation, theory revision and search methods, and its generality. The paper concludes with a summary of the results.

2. The System's Knowledge Representation and Behavior
The program uses a structured knowledge representation similar to qualitative schemas as in AbE (O'Rorke et al, 1990) and the other recent discovery models. This structured representation facilitates the system's identification of problem states such as incompleteness and inconsistency. Therefore we begin with describing the knowledge representation methods of TREV in some detail.

2.1 Knowledge Representation

TREV's knowledge organization distinguishes descriptive and prescriptive knowledge. The former type of knowledge is represented as frames, and the latter as a series of operators and functions. The program has nine operators which are named as follows: 'evaluate', 'check-consistency', 'check-completeness', 'postulate-properties', 'revise-hypotheses', 'find-quantum-values', 'formulate-new-particles', 'formulate-virtual-particles', and 'formulate-reactions'. The program also has a similarity based learning (SBL) module.
The main data items of TREV are elementary particles and their reactions. Both are represented as frames in the system's knowledge base. Particle frames include the name of the particle, the quantum properties and their values. The general form of a particle frame is as follows:

frame: P
class = particle
q1 = v1
q2 = v2
...
qn = vn.

where P is the name of the particle, q1,...,qn the quantum properties, and v1,...,vn the corresponding quantum values, which can be -1, 0, or 1.
Particle reactions are represented in a similar way, this time containing information about the reactions, such as the particles involved, the reaction conditions, the physical status of the reaction, and its validity under the current theory. The general form of a particle reaction frame is as follows:

frame: reaction
class = physical event
actual status = A
logical status = L, logical-status(N,L)
reactants = R
products = P
active properties = Q, active-properties(N,Q)
reactants properties = Rp, reactants-properties(Q,Rp)
products properties = Pp, products-properties(Q,Pp)
conditions = (Rp = Pp) or (Rp =/= Pp)

where A indicates whether the reaction has been physically observed or unobserved, and L indicates whether the reaction is valid or invalid under the current theoretical knowledge of the system. R and P are the lists of the particles involved in the reaction as the reactants and the products respectively. Q indicates the vector of quantum properties that play an active role in the reaction, while Rp and Pp are the quantum value vectors of the reactants and the products. Normally, particle reactions are added to the program's knowledge base (e.g. for the reaction n -> p + e + /nu) as follows:

frame: r1
class = reaction
actual status = observed
reactants = [n]
products = [p, e, /nu].

Such input reaction frames are then transformed into the form below by inheritance from the parent frame:

frame: r1,
class = reaction
actual status = observed
logical status = valid
reactants = [n]
products = [p, e, /nu]
active properties = [q0, q1]
reactants properties = [1, 0]
products properties = [1, 0]
conditions = {[1,0] = [1,0]}.

The amended slots are added after their values are calculated by the 'evaluate' operator.
TREV has two operators, 'check-consistency' and 'check-completeness', which can identify the problem states (inconsistency and incompleteness) about reactions.

The 'check-consistency' operator can decide whether the information in a reaction frame is consistent or inconsistent with the system's knowledge, by the following rules:

If R is a reaction,
and its actual status is o b s e r v e d,
and its logical status is v a l i d,
then R is consistent with the system's knowledge base.

If R is a reaction,
and its actual status is o b s e r v e d,
and its logical status is i n v a l i d,
then R is inconsistent with the system's knowledge base.

The check-completeness operator on the other hand, can also decide whether a reaction is explainable within the system's current knowledge, i.e., why the reation is physically observable or unobservable. In other words, the program can decide whether its knowledge concerning a particle reaction is complete or incomplete. The completeness rules are as follows:

If R is a reaction,
and its actual status is u n o b s e r v e d,
and its logical status is i n v a l i d,
then the system's knowledge base is complete regarding R.

If R is a reaction,
and its actual status is u n o b s e r v e d,
and its logical status is v a l i d,
then the system's knowledge base is incomplete regarding R.

The program checks its knowledge about reactions for consistency and completeness every time it is presented with a new set of data, and tries to achieve a consistent and complete knowledge state. In this, TREV uses a a control structure employed by its predecessor, BR-3 (Kocabas, 1991). Figure 1 summarizes the system's control structure. Accordingly, TREV first checks for consistency by using the above rules over its reaction frames, and reports inconsistent reactions to a message list. Inconsistent reactions are observed reaction that do not conserve a certain quantum property in the program's knowledge base.

An inconsistency report in the message list activates the 'revise-hypotheses operator'. This operator modifies the system's knowledge about the particles' quantum property values by first turning the inconsistent reactions into algebraic equations and finding sets of alternative quantum values for the particles appearing in these reactions. Since there are only three possible quantum values, namely -1, 0 and 1, modifications alternate between these values. Each vallue set is tried until the consistency constraints are satisfied.

On the other hand, after consistency has been achieved, but TREV cannot explain why a certain unobserved particle reaction is impossible, the program posts an incompleteness message to the message list. This in turn, activates the 'postulate-property' operator, which postulates a new quantum property. The program adds the new quantum property to a new slot in the particle frames with the default values of zero.

The 'find-quantum-values' operator turns the unobserved reaction formula into an algebraic inequality, and finds a set of quantum values for the particles in the formula. E.g. for the unobserved reaction p --> /e + gamma, the inequalities

0 =/= 0 + 1
0 =/= -1 + 0
1 =/= 0 + 0
1 =/= -1 + 0
1 =/= -1 + 1

are generated by the program. Each of these inequalities represent a set of quantum values for the new property, which enable TREV to explain the absence of the reaction. The first quantum value set (p=0, /e=0, gamma=1) is assigned to the particles first. However, the new values must be consistent with the system's knowledge of elementary particles and their observed reactions. To secure this, the quantum values for the new property are assigned to other particles, such that its conservation is satisfied in the observed reactions. The check-consistency operator checks if the new values are consistent, and the revise-hypotheses operator revises them as necessary. This cycle continues until the system achieves a consistent and complete knowledge state.

inconsistent revise check
knowledge ---> hypotheses ---> consistency
state and completeness


incomplete postulate find check
knowledge ---> new ---> quantum ---> consistency
state properties values


consistent and
complete ---> stop.
knowledge state

Figure 1. TREV's general control structure in the discovery of
quantum properties.

2.2 Formulation of New Particles

The program can define new particles by making modifications on the values of quantum property slots of existing particle frames. For example, from the neutron's frame

frame: n (neutron)
class = particle
q1 = 0 (electrical charge)
q2 = 0 (lepton number)
q3 = 1 (baryon number)

a new particle can be defined by changing the q1 value to -1 to obtain
the particle

frame: p1 (proposed particle)
class = proposed particle
q1 = -1 (electrical charge)
q2 = 0 (lepton number)
q3 = 1 (baryon number)

which, incidentally corresponds to anti-proton. The program proposes to make observations to check whether such postulated particles exist in nature. The important point about this exercise is that certain quantum property combinations never exist (e.g. particles having nonzero baryon and lepton values at the same time.) In fact, this observation had led to the development of the quark theory in particle physics in the 1960s.

After observations, if the proposed particle has been decided not to exist in nature then it is recorded as nonexistent particle e.g. as

frame: np1
class = nonexistent particle
q1 = v1
q2 = v2
q3 = v3

From its accumulated knowledge about existing elementary particles, TREV can construct hypotheses about the nonexistence of certain quantum value combinations, by an inductive method called exclusion based learning (Kocabas, 1989). These hypotheses state that particles with certain quantum property value combinations cannot exist. TREV can modify its exclusion hypotheses in view of the new knowledge about elementary particles. As soon as a new particle frame is created, the program checks its exclusion hypotheses to decide if the quantum values of the particle contradicts a hypothesis. If it does, the individual hypothesis is removed.
The exclusion hypotheses are added to the system's knowledge base as frames:

frame: ep1,
class = excluded q-composition
q1 = v1
q2 = v2
q3 = #

which means that the quantum values v1 and v2 for the properties q1 and q2 respectively, cannot be possessed by an elementary particle.

2.3 Formulation of Virtual Particles and New Reactions

The program formulates particle decays and collisions by first defining a set of 'virtual' particles. These are formulated simply by adding the vectors of quantum property values of two or three particles. An example to such virtual particles is the one that is formulated by adding the quantum values of the proton [1,0,1] and electron [-1,1,0], resulting in a proton-electron virtual particle with the quantum values of [0,1,1].

proton electron (proton-electron)

[1,0,1] + [-1,1,0] = [0,1,1]

In this way, a virtual particle with zero electrical charge, and with lepton and baryon numbers of 1 is defined. Such virtual particles are used in constructing particle decay and collision reactions. One such possible construction can be a neutron decay:

n --> p + e

which, incidentally, is not a valid reaction, because it does not conserve the quantum values of lepton property, as quantum value vectors of the reactants and products are not equal, i.e., [0,1,0] =/= [0,1,1]. On the other hand, the reaction, which is obtained by using the neutron and the virtual particle proton-electron- antineutrino (p,e,/nu),

n --> p + e + /nu


is a valid and observed reaction as it conserves all the three quantum properties, electrical charge, lepton and baryon numbers with the quantum value vectors of both sides being equal, i.e [0,1,0] = [0,1,0].

Testing the reactions proposed by TREV may lead to the discovery of new quantum properties. If a proposed reaction is valid by the program's knowledge of quantum values, but cannot be observed, then this creates an incompleteness problem for the program. As has been described above, in such cases TREV postulates a new quantum property and tries to find a consistent and complete set of values for particles regarding the new property.

2.4 TREV's Methods of Explanation

The program uses its structured knowledge representation for producing explanations about the objects and events of its domain. Explanations are provided when the system is in a consistent and complete knowledge state.
The program can explain why a certain proposed particle reaction is consistent or inconsistent with the system's knowledge about particle physics. In this type of explanations, TREV uses the definition of consistency over the reaction in question.

The consistency (or validity) of a certain proposed reaction is explained by proving that the reaction conserves the quantum values that the program knows. If the reaction does not conserve these quantum values, then it is not inconsistent (or invalid). Consistency (or validity) of a reaction can easily be decided by checking its 'logical status' slot, or by calculating the quantum value vectors of the reactant and the resultant particles and by comparing them. For example, the reaction n --> p + e + /nu is consistent because the 'actual state' slot of the reaction's frame says that the reaction has been observed, and the 'logical status' slot says it is valid. If the reaction frame does not have such a slot, then the 'check-validity' operator fires, which in turn finds if the reaction conserves the known quantum properties.

TREV can explain why a certain reaction is not observable by proving that it violates the conservation of a quantum property that it knows. Also, by using its completeness constraints, the program can explain why the impossibility of a certain unobserved reaction is or is not explainable within the program's domain theory. When the program cannot explain the absence of such a reaction by its domain theory, then it concludes that its knowledge about elementary particles is incomplete concerning the unobserved reaction. As has been described above, TREV resolves such problem states by postulating a new quantum property.

On the other hand, the program can also explain why there can be no particles with a certain set of quantum properties, by using its exclusion hypotheses for such explanations. For example, the exclusion hypothesis

frame: ep1,
class = excluded q-composition
q1 = 1
q2 = 1
q3 = #

explains why there cannot be a particle with the quantum values of q1=1, q2=1, and q3=0.
The system's explanatory power increases as it discovers new quantum properties, and as the particle descriptions become more detailed by including new quantum property slots and values.

TREV can learn to explain consistency and completeness by its similarity based learning (SBL) module. In learning a concept (e.g. 'consistent'), the SBL module compares the positive instances of the concept (i.e. valid and observed reactions), and creates the definition of the concept. The system's consistency and completeness rules are created in this way.

3. Discussion on the System's Methods
TREV is a system that combines several features of a discovery model. Every discovery system, by definition, must have the ability to learn. The program has three distinct types of learning ability, namely inductive learning and learning by discovery. As described above, TREV learns its consistency and completeness constraints by similarity based learning, and its exclusion hypotheses, by exclusion based learning methods. The program also constructs its domain theory with its ability to learn by observation and by discovery. The former involves the formulation of new particles and reactions, and their subsequent comparison with the physical world. The latter takes place by postulating new quantum properties and assigning a set of corresponding quantum values to the particles.

An important feature of a discovery model is theory development, which itself can be divided in two tasks as theory formation and theory revision. TREV extends its domain theory by using its learning and discovery abilities, by adding exclusion hypotheses, by formulating its consistency and completeness constraints, and by postulating new quantum properties when faced with an incomplete knowledge state. When it is faced with an inconsistent knowledge state, the program revises its domain knowledge (i.e. knowledge about particles and their reactions) by using its consistency constraints together with general algebraic constraints.

In its theory development and theory revision activities based on the consistency and completeness constraints, the program works in a coordinated way. However, the system's other task operators work independently and in an uncoordinated way. For example, the 'evaluate', 'formulate-new-particles', 'formulate-virtual-particles', and 'formulate-reactions' operators are fired by an external agent (e.g. a user) independently. Similarly, explanation generating functions of the system are called on user demand and for specific purposes, such as in explaining why a particular is unobservable.

Also, the operators which formulate new particles and reactions are not constrained by domain dependent and general constrains. Hence, they operate in a relatively large search space. As a result, these operators can formulate uninteresting domain objects as well as the interesting ones.

TREV's explanation functions take advantage the system's structural knowledge representation. The explanations provided are simple, and do not go deeper into the system's domain theory. However, the program can be improved in this direction.

The program's ability to fromulate new objects means that it has the ability to propose observations to decide whether the formulated objects (i.e. elementary particles and reactions) exist in nature. Observation results are entered by the 'user'. There are a few discovery models, such as IDS (Nordhausen & langley, 1993) and FAHRENHEIT (Zytkow, 1987) that can directly receive data from their physical environment. However, experimental setup is rather complex for any direct data acquisition in the domain of TREV.

The program has two types of theory revision capability. One is based on using the consistency constraints, and the other is theory revision by observational evidence.

Another shortcoming of the program is that the theory formation and revision operators fired by a rule set whose conditions are determined by the message list. In other words, the control rules are hardwired, though an explanation based learning method could be used to learn such rules. We will address this problem in the future versions of the program.

4. Conclusions
One important problem in artificial intelligence is building models that integrate different methods of representation and learning. We have described a discovery system, directed by completeness and consistency constraints, with the capabilities of theory formation and theory revision, and with the ability of explaining its knowledge state by its domain constraints. The system is capable of formulating new elementary particles and particle reactions, and proposing observations to test their existence. The program has a certain degree of integration in its representation, learning and discovery methods, which can be further improved.

References
Griffiths, D. (1987). Introduction to Elementary Particles. John Wiley and Sons, N.Y.

Kocabas, S. (1989). Scientific Explanation by Exclusion. In Proceedings of the 12th Congress on Cybernetics, Namur, Belgium.

Kocabas, S. (1991). Conflict resolution as discovery in particle physics. Machine Learning, Vol 6, No 3, 277-309.

Kulkarni, D. and Simon, H. (1988). The processes of scientific discovery. Cognitive Science, 12, 139-175.

Langley, P., Simon, H., Bradshaw, G., and Zykow, J. (1987). Scientific discovery: Exploration of the creative processes. MIT Press.

Nordhausen, B. and Langley, P. (1993). An integrated framework for empirical discovery. Machine Learning, 12, 17-47.

Omnes, R. (1970). Intorduction to Particle Physics. Tr. by G. Barton. Wiley Interscience, London.

O'Rorke, P., Morris, S. and Schulenburg, D. (1990). Theory formation by abstraction. In Shrager, J., and Langley P. eds. Computational models of scientific discovery and theory formation. Morgan Kaufmann, San Mateo, CA.

Rajamoney, S.A. (1990). A computational approach to theory revision. In Shrager, J., and Langley P., eds., Computational models of scientific discovery and theory formation. Morgan Kaufmann, San Mateo, CA.

Rose, D. and Langley, P. (1986). Chemical discovery as belief revision. Machine Learning, 1, 423-452.

Thagard, P. and Nowak, G. (1990). The conceptual structure of the geological revolution. In Shrager, J., and Langley P., eds., Computational models of scientific discovery and theory formation. Morgan Kaufmann, San Mateo, CA.

Valdes-Perez, R. (1992). Theory driven discovery of reaction pathways in the MECHEM system. In Proceedings of the National Conference on Artificial Intelligence.

Zytkow, J.M. (1987). Combining many searches in the FAHRENHEIT discovery system. Proceedings of the Fourth International Workshop on Machine Learning, Morgan Kaufmann, 281-287, Los Altos, CA.

Zytkow, J.M. (1990). Deriving laws through analysis of processes and equations. In Shrager, J., and Langley P., eds., Computational models of scientific discovery and theory formation. Morgan Kaufmann, San Mateo, CA.

Zytkow, J.M. and Simon, H. (1986). A theory of historical discovery: The construction of componential models. Machine Learning, 1, 107-137.

Automated Formulation of Reactions and Reaction Chains in Nuclear Astrophysics

Automated Formulation of Reactions and Reaction Chains in Nuclear Astrophysics
Sakir Kocabas
Department of Space Sciences and Technology
ITU, 80626 Maslak, Istanbul, TURKEY

Pat Langley
(LANGLEY @ NEWATLANTIS.ISLE.ORG)
Institute for the Study of Learning and Expertise
2164 Staunton Court, Palo Alto, CA 94306 USA

Abstract
In this paper we describe ASTRA, a computational research aid for the formulation and analysis of process explanations in nuclear astrophysics. The system operates in two independent modules. The first module generates fusion and decay reactions for the light elements from hydrogen to oxygen by using knowledge of quantum theory, and from these reactions, the second module constructs all theoretically possible reaction chains as process explanations for the nucleosynthesis of helium, carbon and oxygen. ASTRA has found apparently novel reactions that involve proton, electron and neutron capture. Currently, there is a small number of reactions and pathways proposed by astrophysicists to explain the synthesis of these elements and their relative abundance in stellar systems. ASTRA also produces many alternative reaction pathways, some of which are of interest to scientists working in this domain.

1 Introduction
Computational modeling of scientific discovery has been a primary concern of a small number of research groups in artificial intelligence, and has made considerable advances in its short history. A number of models have been developed in the last two decades to simulate discoveries in fields such as mathematics, physics, chemistry, and biology. These models addressed different aspects of discovery in formal and experimental sciences, such as mathematical theory formation (Lenat, 1979), searching for quantitative relationships and hypothesis formation (Langley, Simon, Bradshaw & Zytkow, 1987), theory development through the discovery of componential models (Zytkow & Simon, 1986; Rose & Langley, 1986), scientific problem formulation and experiment design (Kulkarni & Simon, 1990), theory formation and theory revision (Kocabas, 1991), and theory formation (Valdes-Perez, 1994).

In recent years however, interest increased towards the computational discovery of new scientific knowledge by means of new models. One of the earliest computational tools used in producing new scientific knowledge was DENDRAL (Feigenbaum, Buchanan & Lederberg, 1971), which helped analytical chemists to build correct 2-d models of some complex chemical substances. Two recent examples are Hendrickson's (1995) SYNGEN which designs the synthesis of some organic compounds from initial and intermediate compounds, and Valdes-Perez's (1995; 1997) MECHEM which has found new reaction pathways in physical chemistry.

This paper focuses on the results of ASTRA, an astrophysical research aid designed to support scientists in explaining the nucleosynthesis of elements and their relative abundance in stars. The program is a successor of BR-4 (Kocabas & Langley, 1995) which was developed as an integrated model for studying the role of predictions in particle physics. The behavior and the results of ASTRA is described with an emphasis on the system's abilities as a research tool in astrophysics.

2. Research Problems in Astrophysics
Astrophysics is a curious field of study related with the tiniest and the largest objects in the universe, the elementary particles, and stars and galaxies. One of its subfields, nuclear astrophysics, mainly concerns with the formation of chemical elements from hydrogen (H) and helium (4He), thought to have emerged in the early history of the universe, through a series of fusion and decay reactions in stars. Another important problem concerns the relative abundances of elements, in particular the abundance carbon (12C), nitrogen (14N) and oxygen (16O) relative to lighter elements lile lithium (7Li), beryllium (9Be) and boron (11B).

According to the current astrophysical theories, stars go through several stages in their lifetimes. The first stage, which follows the star. s initial formation by the condensation of cosmic clouds and hydrogen gas, involves . hydrogen burning. . During this stage, stars radiate energy emitted by a series of exothermic fusion reactions in which hydrogen is transformed into helium. Astrophysicists propose three different pathways (Audouze & Vauclair, 1980, p. 52; Williams, 1991, p. 351) to account for hydrogen burning in stars the size of the sun and smaller. Later stages consist of more complex reactions, typically involving heavier elements.

In their attempt to explain nucleosyntheses, the theorists first select a stellar model in thermal equilibrium which makes certain assumptions about the mass, temperature, density, and the element distribution in the stellar plasma. They then identify the particle and nuclear reactions consistent with quantum physics by calculation. Finally, they calculate the rates of these reactions, by using experimental and theoretical knowledge about nuclear cross-sections and reactant abundances. In this way they obtain a set of valid reactions with their rate coefficients. Scientists use the reactions with high rates to construct the pathways, either by working forward from lighter elements to the final element, or backward from the final element, until reaching to the existing lighter elements.

Naturally, there are many possible reactions, and a great number of reaction pathways even for a small number of reactions to start with. Astrophysicists deal with this problem by focusing their attention on only a small set of reactions, relying on heuristics to constrain the generation of explanatory hypotheses. In this process, there seems to be at least two places where automation could be used: In the formulation of all possible reactions within any selected energy band, and in the construction of pathways from any selected set of reactions.

In developing ASTRA our main objective was to see its results on several important research topics in nuclear astrophysics. These were: 1) hydrogen-burning processes, 2) helium burning processes, 3) formation of heavier elements carbon, nitrogen and oxygen through hydrogen and helium burning, and other fusion chains, 4) the role of neutrons in such processes, and 5) the anomaly in the relative abundance of the light elements.

We have examined a number of books and journal papers on nuclear astrophysics, notably the following work : Audouze & Vauclair (1980); Clayton (1983); Fowler (1986); Fowler, et al., 1967; Fowler et al., 1975; Harris & Fowler, et al., 1983; Cujec & Fowler, 1980; Kippenhahn & Weigert (1994); Lang (1974); and Williams (1991).

In the next section, we describe ASTRA in terms of its inputs, outputs and operations. Section 3 describes the experimental results of ASTRA, and Section 4 discusses its results. The paper ends with a summary of the conclusions.

3. System Description of ASTRA
Before we describe our application of ASTRA to nuclear astrophysics, we should first describe its inputs, outputs and procedures, which include two main stages. The first generates all theoretically valid reactions, and the second produces reaction chains as process explanations for the nucleosynthesis of elements.

3.1 Generating Reactions
The first stage of ASTRA takes as input descriptions for a set of elements and isotopes. Each entity is characterized in terms of five quantum properties: rest mass (in MeV/c2), electric charge, spin counts, lepton counts, and baryon counts. We also give ASTRA theoretical knowledge about conservation relations over these quantum properties that hold in reactions among the elements and isotopes. Finally, we constrain the system to consider only the exothermic reactions, assuming that endothermic reactions play a relatively minor role in stellar nucleosynthesis.

Based on this information, ASTRA systematically generates all fusion and decay reactions among these elements that obey the conservation laws, together with their energy emissions, or Q-values, in terms of mega electron volts (MeV). The reactions generated by the program are in the form: Rm Pn , m = 1,2; n = 1,2,3 where Rm and Pn are the sets of the reacting and resulting elements respectively, and m and n are the number of elements in the sets. (For m = 1, the formula represents decay reactions). An example of the output of this module for the H + 6Li reactions is as follows:*

-------
* The reaction formulations of ASTRA are based on neutral atoms. For this reason, there appear minor differences with textbook notations, such as in the second reaction above whose textbook version is H + 6Li 7Li + n, instead of H + 6Li 7Li + /e + n.


reaction( [h,li6], [be7], 5.68 ),
reaction( [h,li6], [li7, nu], 6.48 ),
reaction( [h,li6], [he4, he3], 4.08 ).


where the first list shows the reacting elements, the second the resulting elements, and the figures before the right parantheses, the total Q-values.
For the runs described in this paper, we provided ASTRA with the elements from hydrogen to oxygen, their isotopes and a few elementary particles like the electron, proton, neutron and the neutrino with their antiparticles, giving a total of 36 distinct entities. From these, the system generated some 400 different reactions, but some were minor variations on one another such as 3He + 9Be 12C + e + /e and 3He + 9Be 12C + n + /n. We eliminated such near repetitions manually, leaving 276 reactions that included 262 fusion reactions and 14 decays.

3.2 Generating Reaction Chains
ASTRA. s second stage takes as input these primitive reactions, along with an element E whose syntheses we want explained and the basic elements/isotopes (E) that we assume as given (typically hydrogen and deuterium). In response, the system generates all reaction chains that lead from the starting elements to the final element through the various reactions identified in the first stage. The system uses a depth-first, backward chaining search to construct the reaction chains. On the first step, ASTRA finds those reactions that give as an output the final element E. Upon selecting one of these reactions, R, it recursively finds those reactions that give as an output one of more R. s input elements. The algorithm continues this process, halting its recursion when it finds a reaction chain for which all the reacting elements are in (E), or when it cannot find a reaction off which to chain. ASTRA generates all possible reaction chains in this systematic manner.

ASTRA produces all possible exothermic fusion reactions and decays including the ones given in the astrophysics literature that we have looked at. The program constructs a large number of reaction chains, most of which would be ruled out by physicists on grounds of low reaction rates. However, some of the pathways produced by the program seem to be viable alternatives to the currently proposed mechanisms, both on the account of the energy emissions and the existence of the elements in stars.

4. The Results of ASTRA
In this section we report the results of our tests with ASTRA, within the conceptual framework of research topics in nuclear astrophysics. We first address two broad classes of reactions that are believed to play an important role in stellar nucleosyntheses, then turn to reaction chains that explain the synthesis of heavier elements.

4.1 Proton, Electron and Neutron Captures
The synthesis of chemical elements from hydrogen and helium in successive steps in stellar systems are explained by astrophysicists by a series of fusion and decay reactions. Two main processes among these reactions are proton and neutron captures in which a nucleus reacts with a proton or a neutron, giving a heavier element or isotope. Electron captures in which an orbital electron is absorbed by the atomic nucleus with the emission of a neutrino, play a relatively minor role in the nucleosyntheses.

Proton captures are an important class of exothermic reactions that take part in hydrogen burning processes. We have found 33 examples of proton captures given in astrophysics literature (e.g., Fowler, et al., 1967, 1975, 1983) for elements from hydrogen to oxygen (16O).

ASTRA. s first stage predicts that all elements from hydrogen to nitrogen (15N), with the exception of 4He, participate in proton capture. The program produces 46 such reactions, including all 33 examples we have found in texts, but also 13 others which we have not seen in astrophysics texts that we examined. Some of these reactions are:

H + 6Li 7Be
H + 9Be 4He + 4He + D
H + 9Be 10B
H + 10B 7Be + 4He
H + 11B 12C.


Electron capture reactions are weak interactions in which an electron is absorbed by the atomic nucleus to be transformed into one with a smaller atomic number. An important example which also take place in what is called the pp2 chain given below, is (e + 7Be 7Li + n). ASTRA. s first stage produces 6 electron capture reactions of which only the one just given appears in astrophysics texts.
In fusion reactions that involve neutron capture, an element combines with a neutron to form a heavier isotope of the same element. We found 17 neutron captures for light elements in the literature, while ASTRA predicts 59 such reactions that are theoretically possible for the same elements. These include the following reactions that we did not see in the texts:

n + 6Li 7Be + n
n + 7Be 4He + 4He
n + 8Be 9Be
n + 10B 11B


The third reaction may play an important role in stellar reaction pathways, which we will consider shortly.

4.2 Neutron and Deuteron Production
Neutron capture requires a continuous supply of neutrons in the stellar plasma, so that it relies on some neutron producing reaction. Audouze & Vauclair (1980, p. 86) suggest that

D + D 3He + n ,

is the only reaction that releases neutrons in the hydrogen burning stage of main-sequence stars. Yet, ASTRA also predicts six additional reactions that produce neutrons, three of which are

D + T 4He + n
3He + 7Li 9B + n
D + 9Be 10B + n
4He + 9Be 12C + n.

The first reaction appears likely in main-sequence stars, as D and T exist in them. However, astrophysicists would ignore most of these reactions for their low reactant abundances in stellar plasma. Most of the neutron-producing reactions rely on a deuteron as one of their inputs. The best known deuteron source is the reaction:

H + H D + /e + n ,

and in astrophysics texts we have found two more reactions that produce deuterium (T + 3He 4He + D and H + 9Be 8Be + D ). However, the first stage of ASTRA predicts 15 other reactions of this sort. These include:

3He + 6Li 7Be + D
3He + 7Li 8Be + D
4He + 10B 12C + D
3He + 11B 12C + D
3He + 13C 14N + D.


The first two of these reactions should take place in main-sequence stars, as 6Li and 7Li are known to exist there, yet we have not found either reaction in the literature that we examined. Again, astrophysicists would presumably ignore most of these reactions for their low reactant abundances.

4.3 Helium Synthesis by Hyrogen Burning
The transformation of hydrogen into helium in a series of nuclear processes which take place in main sequence stars as the principal source of energy. The standard reaction chains given in astrophysics texts (e.g. Audouze & Vauclair, 1980, p. 52; Williams, 1991, p. 351) for helium synthesis in such stars are the hydrogen-burning processes called . proton-proton. or pp chains. The first of these chains, is given as:


a. H + H D + /e + n
b. D + H 3He
c. 3He + 3He 4He + H + H.


The net effect of this reaction chain when reaction (a) occurs twice, is 4 H 4He + 2 n + 26.72 MeV. Another pathway hypothesized, is called . alpha-catalyzed chain. , is

d. 3He + 4He 7Be
e. 7Be + e 7Li + n
f. H + 7Li 8Be
g. 8Be 4He + 4He


in which reactions b and c provide both the 3He and the 4He needed by reaction d. An alternative pathway, which also appears in texts, replaces reaction e with H + 7Be 8B and f with 8B 8Be + /e + n, which produce the 8Be needed by the final reaction through a different mechanism. Astrophysicists refer to these three pathways as the pp1, pp2 and pp3 chains, respectively.
When asked to generate reaction chains from hydrogen to helium, the ASTRA system finds all of these reaction chains including the CNO cycle. Yet, ASTRA formulates another reaction chain which involves an electron capture, as in pp2:


H + H D + n
D + H 3He
3He + 6Li 9B
e + 9B 9Be + n
H + 9Be 4He + 6Li.


which has the same net effect. We did not see any record of this chain in the literature we examined. The program also finds 44 other processes of helium synthesis that differ in their last link of the chains. Many of these would be disregarded by astrophysicists for their small cross sections, including the chain:

H + H D + n
D + 4He 6Li
H + 6Li 7Li + n
H + 7Li 4He + 4He ,


As D is believed to be quickly destroyed by the reaction D + H 3He. Both Cujec & Fowler (1980) and Harris, Fowler, Caughlan, and Zimmerman (1983) argue that the reactions involving D are unlikely due to their low abundance. However, Clayton (1983, pp. 371-2) notes that the density of deuterium in the interstellar medium and the sun remains unknown, and suggests that the substance might be more common that usually believed.

4.4 Generation of Carbon and Oxygen
The origin and the relative abundance of carbon and oxygen has been one of the main concerns of astrophysics. The standard account (e.g., Fowler, 1986, pp. 5-6) relies on the process of helium-burning, in which helium nuclei react to form carbon and oxygen in the following steps:


4He + 4He 8Be
4He + 8Be 12C
4He + 12C 16O .


However, there were theoretical problems with this account; the first reaction is endothermic and the lifetime of 8Be is very short (2x 10-16s). Later calculations showed that 8Be resonances were sufficiently stable to allow the reaction with an alpha particle to produce carbon as in the second reaction. ASTRA does not formulate the reaction 4He + 4He 8Be because it is slightly endothermic, but the system finds 20 other reactions that produce 8Be, such as

D + 6Li 8Be
3He + 7Li 8Be + D
n + 7Be 8Be .


Once 8Be is available, 4He + 8Be 12C can take place exothermically, so ASTRA formulates this reaction. The system produces 24 additional chains that differ in their final steps to 12C. These include:

n + 8Be 9Be
4He + 9Be 12C + n ,


which relies on one of the neutron capture reactions that we discussed earlier. An alternative and even more plausible pathway produced by ASTRA involves a proton capture:

H + 8Be 9Be + n
4He + 9Be 12C + n .
Briefly, if 8Be captures a neutron or proton before it decays, then it transforms into its stable isotope 9Be. This in turn produces carbon by reacting with 4He, where the emitted neutron from the latter reaction can combine with another 8Be. Once 12C is formed, in whatever manner, it can react with 4He exothermically to produce oxygen


4He + 12C 16O .

In summary, ASTRA finds a number of reaction chains to carbon and oxygen that do not appear in astrophysics literature, all of which are theoretically possible, but the final judgement about their scientific value requires further evaluation, as we discuss next.

5. Discussion of Results
We have carefully compared ASTRA. s outputs, at both the reaction and pathway level to those available in astrophysics texts (Clayton, 1983; Audouze & Vauclair, 1980; Kippenhahn & Weigert, 1994; Fowler et al., 1967, 1975, 1983; Cujec & Fowler, 1980). We have examined the results of the system only on exothermic reactions, but ASTRA can formulate reactions in any energy band.

Although ASTRA calculates the Q-values of all reactions that it formulates, the current version does not take into account the reaction rates which are used by astrophysicists in determining the more likely reactions and reaction chains. Due to this limitation, the current version cannot decide which reactions must be dominant in a given burning phase in the star. We are considering to implement this capability in the program's future versions, in such a way that, given a stellar model (e.g., a model of the sun), when the reaction rates are given, it should eliminate some of the low-rate reactions before constructing the reaction chains.

It would be impossible for astrophysicists even to formulate all theoretically possible reactions for an exhaustive research, without a computational aid like ASTRA. For example, Fowler, et al. 1967; 1970 and 1983 cite 88 reactions for elements from H to 16O in their research, while ASTRA uses 276 such reactions. In the 88 reactions, the same authors cite 33 H-capture, 17 n-capture and 8 D-fusion reactions, while ASTRA formulates 46 H-captures, 59 n-captures and 75 D-fusions for the same range of elements.

The ASTRA program can handle a very large volume of data for constructing reaction chains, and although the hydrogen and helium burning processes have been dealt with extensively in the current literature, there may still be room for research. We understand that there is even more room for research on the synthesis of the heavier elements. Therefore, a complete analysis on the reactions and pathways can only be carried out with the aid of a computational tool such as our program.

Despite its current limitations the program still has the potential of being useful in several subfields of nuclear astrophysics. Although we tested ASTRA on the exothermic reactions of the light elements from H to 16O, the system can be used in exploring the reactions of heavier elements from oxygen to iron and further, which take place in stellar and interstellar processes.

Our research is continuing in three strands: on the one, we are in the process of evaluating the current results of the system, while on the other, we plan to add to it, the ability to use the rates of the reactions to distinguish more likely mechanisms, and finally, we are improving its interface to make the system a more useful research aid for astrophysicists.

6. Conclusions
In this paper we described ASTRA, a computational tool which formulates nuclear reactions and pathways for researchers in astrophysics. Although we have been generally satisfied with ASTRA's performance to date, there clearly exists a number of directions in which we can extend our work. We are planning to present the program's predictions to domain experts to further evaluate the behavior of the current system in terms of the novelty and plausibility of its results. Our work is continuing to improve ASTRA, and to make it a more useful research tool for astrophysicists.

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