1. Computational Science
A Vision for
Computational Science
Pat Langley
Computational Learning Laboratory
Center for the Study of Language and Information
Stanford University, Stanford, California

2. A Day in the Life of a Future Scientist
Professor Jones comes into her office on Tuesday morning. Her first action is to check the status of an experiment she submitted the night before. Her computerized assistant reports the results for culture growth over time under 20 different conditions, displaying each curve in relation to the current model’s predictions. The system highlights two conditions in which results diverged from those expected.

3. A Day in the Life of a Future Scientist
Professor Jones comes into her office on Tuesday morning. Her first action is to check the status of an experiment she submitted the night before. Her computerized assistant reports the results for culture growth over time under 20 different conditions, displaying each curve in relation to the current model’s predictions. The system highlights two conditions in which results diverged from those expected.
Dr. Jones asks the assistant if it has any explanations to propose for the two anomalies, and the system returns a list of ten alternatives, ranked by fits to the data and consistency with knowledge of the field. The researcher asks the computer aide if the literature contains other reports of either similar results or similar hypotheses. It recommends five papers in response, and she spends the next hour reading the two that seem most relevant.

4. A Day in the Life of a Future Scientist
Professor Jones comes into her office on Tuesday morning. Her first action is to check the status of an experiment she submitted the night before. Her computerized assistant reports the results for culture growth over time under 20 different conditions, displaying each curve in relation to the current model’s predictions. The system highlights two conditions in which results diverged from those expected.
Dr. Jones asks the assistant if it has any explanations to propose for the two anomalies, and the system returns a list of ten alternatives, ranked by fits to the data and consistency with knowledge of the field. The researcher asks the computer aide if the literature contains other reports of either similar results or similar hypotheses. It recommends five papers in response, and she spends the next hour reading the two that seem most relevant.
After some thought, Dr. Jones tells her assistant to focus on the three model revisions she feels are most plausible and asks it to design a new experiment that will discriminate among them. The researcher makes a few changes to its proposed conditions and submits the design for robotic execution when the resources become available. She leaves the office in time to walk across campus to attend a weekly committee meeting.

5. The Computer Revolution
In recent years, information technology has changed the way we:
communicate with each other
learn new facts
listen to music
make travel plans
shop and make purchases
bank and pay bills
prepare and give presentations
Computers support all of these activities by storing, retrieving, processing, and interchanging information in digital form.

6. The Scientific Revolution
The much older scientific revolution has greatly increased our understanding of:
the universe
the Earth
matter
life
disease
the mind
society
Science supports such advances by collecting data systematically, stating clear theories/models, and relating them to each other.

7. Science and Computation
Clearly, the potential for combining these important revolutionary movements is greater than either in isolation.
science
computation
computational
science
This approach has already produced some impressive advances in a number of scientific fields.

8. Collection / Analysis of Sky Surveys

9. Simulation / Visualization of Fluid Dynamics

10. Mining Data from Earth-Observing Satellites

11. Analysis of Genetic Sequences

12. Clustering of Gene Expressions

13. Recording / Analysis of Brain Activity

14. Indexing / Retrieval of Scientific Papers

15. The Importance of Computational Science
These are each important contributions, but they only touch on the full potential of computational science.
A recent report from the President’s Information Technology Advisory Committee stated:
Universities must make coordinated, fundamental, structural changes that affirm the integral role of computational science in addressing the 21st century’s most important problems, which are predominantly multidisciplinary and collaborative.
We need a systematic vision for computational science, a broad research agenda, and clear plans for educating the next generation.

16. Facets of Computational Science

17. A Broader Definition
In its broadest sense, we can define computational science as:
the use of computational methods and metaphors
to understand and support the scientific enterprise.
This requires that we understand the ways in which:
content disciplines pose computational problems;
method disciplines offer computational solutions.
Computational science attempts to relate these two areas, just as science relates data to theory.

18. Content-Oriented Disciplines
Computational science’s problems come from content fields:
computational
science
astronomy
biology
chemistry
Earth science
materials science
medicine
physics
These disciplines stand to benefit from computational science, but they also provide data, theories, and other content.

19. Method-Oriented Disciplines
Computational science’s techniques come from method fields:
computational
science
astronomy
computer science
biology
mathematics
chemistry
decision analysis
Earth science
engineering
materials science
logic
medicine
phil. of science
physics
statistics
These fields provide the underlying processes that computational science uses to aid research in the content disciplines.

20. Additional Content Disciplines
The social sciences also have roles to play as content fields:
computational
science
anthropology
computer science
economics
mathematics
education
decision analysis
geography
engineering
history
logic
psychology
phil. of science
sociology
statistics
These disciplines stand to benefit from computational support as much as the natural sciences.

21. Scientific Representations and Structures
Computational science should study the full range of content that scientific fields must represent, including:
computational
science
taxonomies / ontologies
descriptive laws
theories / models
predictions/explanations
experimental designs
records / databases
documents / images
Scientific disciplines would benefit from the ability to encode and store each of these structures in digital form.

22. Scientific Processes and Mechanisms
Computational science should also study the development and utilization of mechanisms for:
computational
science
form taxonomies
taxonomies / ontologies
predict / simulate
descriptive laws
explain phenomena
theories / models
evaluate hyps / models
predictions/explanations
propose hyps/models
experimental designs
devise instruments
records / databases
design experiments
documents / images
record / index results
communicate results
Scientific disciplines would benefit from the ability to emulate these processes on computers.

23. Contributions from Computer Science
Computational science should also draw upon key subfields of computer science:
data structures / knowledge representation
computer simulation
programming languages
database / information retrieval
remote sensing / sensor networks
data mining / knowledge discovery
human-computer interaction
Each of these areas can support essential components of the scientific process.

24. Claims About Computational Science

25. Science as Computation
Claim: Science can be viewed as an interconnected set of computational processes.
According to this framework, we can understand science by:
analyzing the tasks that arise in scientific research;
studying the behavior of historical and modern scientists;
creating computational artifacts that address the same tasks.
Two fields with this view – artificial intelligence and cognitive psychology – are especially relevant to computational science.

26. Science as Heuristic Search
Claim: Science can be characterized as search through one or more problem spaces.
According to this framework, we can understand science by:
identifying knowledge states that arise in scientific research;
specifying operators that generate new knowledge states;
describing the organization of search through the spaces.
Again, research on heuristic search in humans and machines is highly relevant to this perspective on scientific activity.

27. Numeric and Symbolic Processing
Claim: Qualitative/symbolic reasoning is just as crucial to science as quantitative/numeric reasoning.
Many fields, like biology and psychology, rely mainly on qualitative models and explanations.
Thus, a broadly based computational science must support:
string and document processing
logical deduction and abduction
reasoning over causal models
Fortunately, computers are more than number crunchers; they support general symbolic processing.

28. Computational Science and the Humanities
Claim: The humanities have central roles to play in the pursuit of computational science as content disciplines.
computational
science
art history
computer science
classical studies
mathematics
literature
decision analysis
film / television
engineering
linguistics
logic
music
phil. of science
theater
statistics

29. Computational Science and the Humanities
Claim: The humanities have central roles to play in the pursuit of computational science as method disciplines:
logical reasoning and analysis
textual composition and rhetoric
visual design and composition
Moreover, philosophy of science studies the nature of scientific knowledge and reasoning.
Each has techniques that can inform the design of computational artifacts that support the scientific process.

30. Human-Computer Synergy
Claim: Science is best achieved through a mixture of computer-controlled and human-controlled processes.
Scientific research is a complex endeavor that we are unlikely to automate completely anytime soon; instead, we should:
determine which tasks are most tractably automated;
determine which tasks as best done by human scientists;
create environments that support their effective interaction.
This makes another discipline – human-computer interaction –especially relevant to computational science.

31. Some Important Challenges
Claim: Despite many successes in computational science, we need more research on methods that:
revise existing models in response to anomalies;
construct models in knowledge-rich, data-lean fields;
visualize relations between data and models;
support the incremental nature of science.
Such techniques will provide better support for science as it is normally practiced by scientists.

32. Computational Science at Dartmouth

33. Computational Science at Dartmouth
Dartmouth seems well suited for taking a lead in developing computational science as a distinct field:
ongoing computational work in specific areas
low hurdles for cross-departmental research
focus on high-quality liberal education
Neukom endowment to launch an institute
Most important, the field needs such leadership and Dartmouth is willing to serve in that role.

34. Creating a Dartmouth Community
Computational science at Dartmouth requires a clear sense of community, which we can foster by:
identifying faculty across campus with the potential and commitment to contribute to the new field;
organizing talks by relevant faculty to advertise each others’ work and explore opportunities for collaboration;
establishing a student organization with an emphasis on, and with activities in, computational science;
hosting regular social hours at which involved parties can meet and discuss common interests.
Such activities will improve awareness of computational science on campus and increase excitement about its potential.

35. Fostering Interdisciplinary Research
Computational science at Dartmouth will need interdisciplinary collaborations, which we can encourage by:
supporting postdoctoral fellows to work jointly with faculty from different departments;
providing stipends to graduate students who work jointly with faculty from distinct departments;
funding seed projects that involve collaboration among faculty across departments;
hiring new faculty with interdisciplinary records and with clear links to multiple departments.
Such joint research efforts will make Dartmouth a role model for collaborative work in computational science.

36. Raising Funds for Computational Science
Dartmouth’s efforts in computational science would benefit from additional funding, which we can assist by:
organizing and submitting cross-departmental proposals for large grants from NIH, DOE, and NSF;
pursuing gifts from, and joint projects with, companies that believe in computational science;
playing an active role in government advisory boards to encourage long-term funding for the field;
working with elected representatives and agency officials to develop new funding programs.
Dartmouth can play a central role in such efforts to support the field of computational science.

37. Publicizing Dartmouth’s Role
We can clarify Dartmouth’s efforts in computational science by:
hosting a colloquium series that invites researchers from many fields to speak on campus;
organizing and hosting an annual symposium on timely issues in computational science;
establishing a book series on computational science that includes volumes based on the symposia;
creating a Web site that reports news in computational science to the broader community;
collecting on-line readings that define the field and illustrate key problems and approaches.
Combined with educational and research efforts, these activities will establish Dartmouth as a leader in computational science.

38. Fostering Interest in Computational Science
Dartmouth should encourage interest in computational science among the campus community and the general public by:
publishing accessible overviews of the movement in venues like Science, Nature, and CACM;
producing a documentary on computational science that covers the field’s potential and challenges;
organizing a program to involve undergraduates in ongoing research on computational science;
hosting evening talks by campus researchers in language understandable to a wide audience.
These activities will further establish Dartmouth’s commitment to computational science and its leadership in the area.

39. Possible Homes for Computational Science
What academic unit would serve as the most appropriate home for computational science?
departments in the physical, life, or social sciences?
departments of computer science, mathematics, or statistics?
a school of of engineering or arts and sciences?
Computational science is best supported at the campus-wide level, but coordinated with efforts on specific problems and approaches.
A key challenge is to create a general institute of computational science that retains close ties to these more established units.

40. Some Relevant Dartmouth Units
Dartmouth already has many interdisciplinary units relevant to computational science, including:
Bioinformatics Shared Resource
Center for Biological and Biomedical Computing
Center for Cognitive Neuroscience
Center for Integrated Space Weather Modeling
Mathematical Social Sciences
MD/PhD Program in Computational Biology
Molecular Biology Core Facility
Numerical Methods Laboratory
These can support Dartmouth’s vision for computational science, but they must become active stakeholders.

41. A Curriculum for Computational Science

42. Research and Education
Enlightened research in computational science is not enough; we must also edcuate the next generation of scientists.
These two central activities should travel hand in hand, with:
research developing computational methods to support the aims of content-oriented scientists;
education training students to use such computational methods.
Both efforts should be grounded in specific problems from the content-driven disciplines.
However, they require very different background / prerequisites.

43. A Curriculum in Computational Science
Dartmouth courses in computational science should provide their students with an understanding of:
structures, processes, and practices that arise in science;
computational methods to encode these structures/processes;
how such methods can support the scientific enterprise.
The curriculum should treat computational science as a field with its own intellectual issues but grounded in scientific applications.
Students should acquire a broad view of science and the potential for computational support in each component activity.

44. Possible Courses on Computational Science
A curriculum in computational science should include courses on:
the scientific enterprise, including findings from the history, philosophy, and psychology of science;
scientific formalisms that cover different frameworks and give practice at modeling in different disciplines;
interactive modeling environments, including visualization methods, that build on HCI principles;
applications of computational linguistics, including information retrieval/extraction, summarization, and generation;
methods for analyzing data and constructing models, illustrated in a variety of disciplines;
specialized methods for modeling and data analysis for fields like Earth science, psychology, and biology.

45. Challenges in Computational Science Education
The broad nature of the field raises a number of challenges:
science involves a wide range of structures and processes;
different scientific disciplines have distinct characters;
students must understand both method and content areas;
they must master general principles and specific applications.
following generalized core courses with specialized tracks;
organizing even general classes around hands-on projects;
using high-level software environments to lower entry barriers.
We can best address these pedagogical issues by:
These should provide the curriculum in computational science with the right balance of generality and specificity.

46. Teaching Science via Computation
Claim: Computational science is an excellent unifying theme for teaching scientific content.
Students can gain knowledge about content disciplines by:
developing computational models
analyzing data with computers
simulating these models’ behavior
comparing predictions to observations
These activities do not require substantial training in computer science or traditional programming languages.
They can be achieved with high-level languages and interactive software environments.

47. Some Environments with Instructional Promise
We can make computational science accessible to students by drawing on high-level software environments such as:
STELLA and PROMETHEUS let users specify, visualize, and simulate differential equation models (e.g., of ecosystems);
HYBROW lets users specify, visualize, falsify, and revise qualitative causal models (e.g., of cell biology);
ACT-R and ICARUS let users specify, simulate, and trace symbolic process models of human reasoning and learning.
We have used two of these environments in Stanford courses and hope to utilize the other in the future.

48. Closing Remarks

49. Summary
Computational science, developed along appropriate lines, will:
change the ways that we carry out scientific research;
increase the rate of scientific and technological progress;
improve education in the sciences and other disciplines.
However, making this enterprise successful will require:
a broad and inclusive vision for computational science;
a strong commitment to interdisciplinary research;
an institution willing to play a leadership role.
Dartmouth can help transform this vision of into reality and aid computational science to develop its full potential.

50. End of Presentation