Abstract We begin our tripartite Essay with a triangle of understanding, theory and simulation. Sketching the intimate tie between explanation and teaching, we also point to the emotional impact of understanding. As we trace the development of theory in chemistry, Dirac's characterization of what is known and what is needed for theoretical chemistry comes up, as does the role of prediction, and Thom's phrase “To predict is not to explain.” We give a typology of models, and then describe, no doubt inadequately, machine learning and neural networks. In the second part, we leave philosophy, beginning by describing Roald's being beaten by simulation. This leads us to artificial intelligence (AI), Searle's Chinese room, and Strevens’ account of what a go‐playing program knows. Back to our terrain—we ask “Quantum Chemistry, † ca. 2020?” Then move to examples of AI affecting social matters, ranging from trivial to scary. We argue that moral decisions are hardly to be left to a computer. At this point, we try to pull the reader up, giving the opposing view of an optimistic, limitless future a voice. But we don't do justice to that view—how could we? We return to questioning the ascetic dimension of scientists, their romance with black boxes. Onward: In the 3rd part of this Essay, we work our way up from pessimism. We trace (another triangle!) the special interests of experimentalists, who want the theory we love, and reliable numbers as well. We detail in our own science instances where theory gave us real joy. Two more examples‐on magnetic coupling in inorganic diradicals, and the way to think about alkali metal halides, show us the way to integrate simulation with theory. Back and forth is how it should be—between painfully‐obtained, intriguing numbers, begging for interpretation, in turn requiring new concepts, new models, new theoretically grounded tools of computation. Through such iterations understanding is formed. As our tripartite Essay ends, we outline a future of consilience, with a role both for fact‐seekers, and searchers for understanding. Chemistry's streak of creation provides in that conjoined future a passage to art and to perceiving, as we argue we must, the sacred in science.
Abstract We begin our tripartite Essay with a triangle of understanding, theory and simulation. Sketching the intimate tie between explanation and teaching, we also point to the emotional impact of understanding. As we trace the development of theory in chemistry, Dirac's characterization of what is known and what is needed for theoretical chemistry comes up, as does the role of prediction, and Thom's phrase “To predict is not to explain.” We give a typology of models, and then describe, no doubt inadequately, machine learning and neural networks. In the second part, we leave philosophy, beginning by describing Roald's being beaten by simulation. This leads us to artificial intelligence (AI), Searle's Chinese room, and Strevens’ account of what a go‐playing program knows. Back to our terrain—we ask “Quantum Chemistry, † ca. 2020?” Then move to examples of AI affecting social matters, ranging from trivial to scary. We argue that moral decisions are hardly to be left to a computer. At this point, we try to pull the reader up, giving the opposing view of an optimistic, limitless future a voice. But we don't do justice to that view—how could we? We return to questioning the ascetic dimension of scientists, their romance with black boxes. Onward: In the 3rd part of this Essay, we work our way up from pessimism. We trace (another triangle!) the special interests of experimentalists, who want the theory we love, and reliable numbers as well. We detail in our own science instances where theory gave us real joy. Two more examples‐on magnetic coupling in inorganic diradicals, and the way to think about alkali metal halides, show us the way to integrate simulation with theory. Back and forth is how it should be—between painfully‐obtained, intriguing numbers, begging for interpretation, in turn requiring new concepts, new models, new theoretically grounded tools of computation. Through such iterations understanding is formed. As our tripartite Essay ends, we outline a future of consilience, with a role both for fact‐seekers, and searchers for understanding. Chemistry's streak of creation provides in that conjoined future a passage to art and to perceiving, as we argue we must, the sacred in science.
We begin our tripartite Essay with a triangle of understanding, theory and simulation. Sketching the intimate tie between explanation and teaching, we also point to the emotional impact of understanding. As we trace the development of theory in chemistry, Dirac's characterization of what is known and what is needed for theoretical chemistry comes up, as does the role of prediction, and Thom's phrase "To predict is not to explain." We give a typology of models, and then describe, no doubt inadequately, machine learning and neural networks. In the second part, we leave philosophy, beginning by describing Roald's being beaten by simulation. This leads us to artificial intelligence (AI), Searle's Chinese room, and Strevens' account of what a go-playing program knows. Back to our terrain-we ask "Quantum Chemistry, † ca. 2020?" Then move to examples of AI affecting social matters, ranging from trivial to scary. We argue that moral decisions are hardly to be left to a computer. At this point, we try to pull the reader up, giving the opposing view of an optimistic, limitless future a voice. But we don't do justice to that view-how could we? We return to questioning the ascetic dimension of scientists, their romance with black boxes. Onward: In the 3rd part of this Essay, we work our way up from pessimism. We trace (another triangle!) the special interests of experimentalists, who want the theory we love, and reliable numbers as well. We detail in our own science instances where theory gave us real joy. Two more examples-on magnetic coupling in inorganic diradicals, and the way to think about alkali metal halides, show us the way to integrate simulation with theory. Back and forth is how it should be-between painfully-obtained, intriguing numbers, begging for interpretation, in turn requiring new concepts, new models, new theoretically grounded tools of computation. Through such iterations understanding is formed. As our tripartite Essay ends, we outline a future of consilience, with a role both for fact-seekers, and searchers for understanding. Chemistry's streak of creation provides in that conjoined future a passage to art and to perceiving, as we argue we must, the sacred in science.
With the rapid development of quantum technology, one of the leading applications that has been identified is the simulation of chemistry. Interestingly, even before full scale quantum computers are available, quantum computer science has exhibited a remarkable string of results that directly impact what is possible in a chemical simulation with any computer. Some of these results even impact our understanding of chemistry in the real world. In this Perspective, we take the position that direct chemical simulation is best understood as a digital experiment. While on the one hand, this clarifies the power of quantum computers to extend our reach, it also shows us the limitations of taking such an approach too directly. Leveraging results that quantum computers cannot outpace the physical world, we build to the controversial stance that some chemical problems are best viewed as problems for which no algorithm can deliver their solution, in general, known in computer science as undecidable problems. This has implications for the predictive power of thermodynamic models and topics such as the ergodic hypothesis. However, we argue that this Perspective is not defeatist but rather helps shed light on the success of existing chemical models such as transition state theory, molecular orbital theory, and thermodynamics as models that benefit from data. We contextualize recent results, showing that data-augmented models are a more powerful rote simulation. These results help us appreciate the success of traditional chemical theory and anticipate new models learned from experimental data. Not only can quantum computers provide data for such models, but they can also extend the class and power of models that utilize data in fundamental ways. These discussions culminate in speculation on new ways for quantum computing and chemistry to interact and our perspective on the eventual roles of quantum computers in the future of chemistry.
When we want to predict the future, we compute it from what we know about the present. Specifically, we take a mathematical representation of observed reality, plug it into some dynamical equations, and then map the time-evolved result back to real-world predictions. But while this computational process can tell us what we want to know, we have taken this procedure too literally, implicitly assuming that the universe must compute itself in the same manner. Physical theories that do not follow this computational framework are deemed illogical, right from the start. But this anthropocentric assumption has steered our physical models into an impossible corner, primarily because of quantum phenomena. Meanwhile, we have not been exploring other models in which the universe is not so limited. In fact, some of these alternate models already have a well-established importance, but are thought to be mathematical tricks without physical significance. This essay argues that only by dropping our assumption that the universe is a computer can we fully develop such models, explain quantum phenomena, and understand the workings of our universe. (This essay was awarded third prize in the 2012 FQXi essay contest; a new afterword compares and contrasts this essay with Robert Spekkens' first prize entry.)
High Resolution Image Download MS PowerPoint Slide It is tenable to argue that nobody can predict the future with certainty, yet one can learn from the past and make informed projections for the years ahead. In this Perspective, we overview the status of how theory and computation can be exploited to obtain chemical understanding from wave function theory and density functional theory, and then outlook the likely impact of machine learning (ML) and quantum computers (QC) to appreciate traditional chemical concepts in decades to come. It is maintained that the development and maturation of ML and QC methods in theoretical and computational chemistry represent two paradigm shifts about how the Schrödinger equation can be solved. New chemical understanding can be harnessed in these two new paradigms by making respective use of ML features and QC qubits. Before that happens, however, we still have hurdles to face and obstacles to overcome in both ML and QC arenas. Possible pathways to tackle these challenges are proposed. We anticipate that hierarchical modeling, in contrast to multiscale modeling, will emerge and thrive, becoming the workhorse of in silico simulations in the next few decades.
The turn of the XXth century witnessed a revolution in physics comparable to Isaac Newton’s discovery of the universal laws of mechanics and of gravitation three centuries earlier. The world required to be described in novel terms, as the immutable, deterministic view of our familiar universe had given way to a new world picture, one which featured chance, flux, and an incessant upsurge of waves of matter. Such a worldview was so radically new and counterintuitive that it gave rise to strong debates, to the effect that Albert Einstein himself tried to oppose it on the grounds that “God does not play dice”. In spite of the intense debates that accompanied its emergence, quantum mechanics quickly proved an incredibly efficacious new tool to understand and to predict a wide array of new phenomena. It was so successful that in no time it broke free from the environment of research labs to become part of daily life, making it possible, for example, to understand why some materials were conductors, while others were insulators. Along with it, came, too, the discovery of transistors, on which much of modern electronics rests. It also led to understand how novel materials known as superconductors allow the transport of electricity with no loss, thus paving the way for new developments in the fields of medical imagery or energy distribution. Other aspects of the quantum theory led to the development of atomic clocks of astounding accuracy, which would be wrong by no more than fifteen seconds, had they been set at the beginning of the universe. A hundred years later, at the turn of the XXIst century, Quantum mechanics has lost none of its astounding power. Contemporary research has undertaken the task of exploring its less immediately perceptible aspects. Groundbreaking developments have ensued, such as the teleportation of grains of light or the possibility, once predicted by the great physicist Richard Feynman, to build, one day, novel computers which, unlike the ones we are familiar with today, will be able to process innumerable numbers of operations in parallel. The Wright Colloquium will be for us the occasion to explore, in the company of five internationallyknown specialists in the field, some of the fascinating aspects of quantum mechanics. We will appraise how efficiently quantum physics can describe our world, and confront its limitation when it is faced with the infinitely small (in relation to recent experiments carried out at the CERN) as with the incommensurably large scale of sidereal spaces. We will appreciate the extent to which quantum physics already has impacted our everyday lives, and evoke the way in which novel fields such as quantum computers and quantum information will entail profound changes in the future. The quantum adventure has only just begun! Monday 15 November 2010 - 18h30 Jochen Mannhart Center for Electronic Correlations and Magnetism, University of Augsburg, Germany Quantum Physics on the Scale of Daily Life Tuesday 16 November 2010 - 18h30 Wolfgang Ketterle Nobel Laureate 2001 (Physics), Department of Physics, Massachusetts Institute of Technology, Cambridge, U.S.A. When freezing cold is not cold enough New forms of matter close to absolute zero temperature Wednesday 17 November 2010 - 18h30 David Gross Nobel Laureate 2004 (Physics), Kavli Institute for Theoretical Physics, University of California, Santa-Barbara, U.S.A. Quantum Mechanics of the Very, Very Small and the Very, Very Large Thursday 18 November 2010 - 18h30 Alain Aspect CNRS senior scientist and Professor Institut d'Optique and Ecole Polytechnique Palaiseau, France. From Einstein’s intuition to quantum bits: a new quantum age? Vendredi 19 novembre 2010 - 18h30 Rainer Blatt Institute of Quantum Optics and Quantum Information, Austrian Academy of Sciences and University of Innsbruck, Austria The Quantum Way of Doing Computations
Quantum mechanics is usually defined in terms of some loosely connected axioms and rules. Such a foundation is far from the beauty of, e.g., the `principles' underlying classical mechanics. Motivated, in addition, by notorious interpretation problems, there have been numerous attempts to modify or `complete' quantum mechanics. A first attempt was based on so-called hidden variables; its proponents essentially tried to expel the non-classical nature of quantum mechanics. More recent proposals intend to complete quantum mechanics not within mechanics proper but on a `higher (synthetic) level'; by means of a combination with gravitation theory (R Penrose), with quantum information theory (C M Caves, C A Fuchs) or with psychology and brain science (H P Stapp). I think it is fair to say that in each case the combination is with a subject that, per se , suffers from a very limited understanding that is even more severe than that of quantum mechanics. This was acceptable, though, if it could convincingly be argued that scientific progress desperately needs to join forces. Quantum mechanics of a closed system was a beautiful and well understood theory with its respective state being presented as a point on a deterministic trajectory in Liouville space---not unlike the motion of a classical N -particle system in its 6N -dimensional phase-space. Unfortunately, we need an inside and an outside view, we need an external reference frame, we need an observer. This unavoidable partition is the origin of most of the troubles we have with quantum mechanics. A pragmatic solution is introduced in the form of so-called measurement postulates: one of the various incompatible properties of the system under consideration is supposed to be realized (i.e. to become a fact, to be defined without fundamental dispersion) based on `instantaneous' projections within some externally selected measurement basis. As a result, the theory becomes essentially statistical rather than deterministic; furthermore there is an asymmetry between the observed and the observing. This is the point where consciousness may come in. Complemented by an introduction and several appendices, Henry Stapp's book consists essentially of three parts: theory, implications, and new developments. The theory part gives a very readable account of the Copenhagen interpretation, some aspects of a psychophysical theory, and, eventually, hints towards a quantum foundation of the brain--mind connection. The next part, `implications', summarizes some previous attempts to bridge the gap between the working rules of quantum mechanics and their possible consequences for our understanding of this world (Pauli, Everett, Bohm, Heisenberg). The last section, `new developments', dwells on some ideas about the conscious brain and its possible foundation on quantum mechanics. The book is an interesting and, in part, fascinating contribution to a field that continues to be a companion to `practical' quantum mechanics since its very beginning. It is doubtful whether such types of `quantum ontologies' will ever become (empirically) testable; right now one can hardly expect more than to be offered some consistent `grand picture', which the reader may find more or less acceptable or even rewarding. Many practicing quantum physicists, though, will remain unimpressed. The shift from synthetic ontology to analytic ontology is the foundation of the present work. This means that fundamental wholes are being partitioned into their ontologically subordinate components by means of `events'. The actual event, in turn, is an abrupt change in the Heisenberg state describing the quantum universe. The new state then defines the tendencies associated with the next actual event. To avoid infinite regression in terms of going from one state of tendencies to the next, consciousness is there to give these events a special `feel', to provide a status of `intrinsic actuality'. The brain of an alert human observer is similar in an important way to a quantum detection device: it can amplify small signals to large macroscopic effects. On the other hand, actual events are not postulated to occur exclusively in brains. They are more generally associated with the formation of records. Records are necessarily part of the total state of the universe: it is obvious that the state of the universe cannot undergo a Schrödinger dynamics and at the same time record its own history. `The full universe consists therefore of an exceedingly thin veneer of relatively sluggish, directly observable properties resting on a vast ocean or rapidly fluctuating unobservable ones.' The present ideas also bear on how the world should be seen to develop. While conventional cosmology encounters problems as to how to define the intial conditions, which would enter the governing equations of motion, here `the boundary conditions are set not at some initial time, but gradually by a sequence of acts that imposes a sequence of constraints. After any sequence of acts there remains a collection of possible worlds, some of which will be eliminated by the next act.' Connected with those acts is `meaning': there has always been some speculation about the special significance of local properties in our understanding of the world. One could argue that correlations (even the quantum correlations found, e.g., in the EPR-experiments) were as real as anything else. But also Stapp stresses the special role of locality: the `local observable properties, or properties similar to them are the natural, and perhaps exclusive, carriers of meaning in the quantum universe. From this point of view the quantum universe tends to create meaning.' This sounds like an absolute concept: meaning not with respect to something else, but defined intrinsically---not easy to digest. The role of consciousness in the developing quantum universe requires more attention. `The causal irrelevance of our thoughts within classical physics constitutes a serious deficiency of that theory, construed as a description of reality.' This is taken to be entirely different within quantum mechanics. `The core idea of quantum mechanics is to describe our activities as knowledge-seeking and knowledge-using agents.' `21st century science does not reduce human beings to mechanical automata. Rather it elevates human beings to agents whose free choices can, according to the known laws, actually influence their behaviour.' An example with respect to perception is discussed: `Why, when we look at a triangle, do we experience three lines joined at three points and not some pattern of neuron firings?' The brain `does not convert an actual whole triangle into some jumbled set of particle motions; rather it converts a concatenation of separate external events into the actualization of some single integrated pattern of neural activity that is congruent to the perceived whole triangle.' How convincing is this proposal? It is hard to tell. I think Henry Stapp did a good job, but there are tight limitations to any such endeavour. Quantum mechanics is often strange indeed, but it also gives rise to our classical world around us. For the emergence of classicality jumps and measurement projections (the basic phenomena connected with those fundamental events of choice) are not needed. Therefore, I doubt whether the explanation of the evolution of our world really allows (or requires) that much free choice. On the other hand, most scientist will agree that empirical science was not possible without free will: we could not ask independent questions if this asking was part of a deterministic trajectory. The fact that the result of a quantum measurement is indeterminate (within given probabilities) does certainly not explain free will. How about the type of measurment? The experimentalist will have to assume that he can select the pertinent observable within some limits. But given a certain design the so-called pointer basis (producing stable measurement results) is no longer a matter of free choice. `The main theme of classical physics is that we live in a clocklike universe.' Today it is often assumed that the universe was a big (quantum-) computer or a cellular automaton. Many would be all too happy to leave that rather restrictive picture behind. But where to go? Stapp suggests giving consciousness a prominent role: `The most profound alteration of the fundamental principles was to bring consciousness of human beings into the basic structure of the physical theory.' How far we are able to go in this direction will depend on the amount of concrete research results becoming available to support this view.