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Biomolecular computers, along with quantum computers, may be a future alternative for traditional, silicon-based computers. Main advantages of biomolecular computers are massive parallel processing of data, expanded capacity of storing…
In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations. Theoretical computer science suggests that these restrictions are not mere…
In the paper we define three new complexity classes for Turing Machine undecidable problems inspired by the famous Cook/Levin's NP-complete complexity class for intractable problems. These are U-complete (Universal complete), D-complete…
The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can only be applied to small systems. By contrast, we demonstrate that quantum…
We give an effective procedure that produces a natural number in its output from any natural number in its input, that is, it computes a total function. The elementary operations of the procedure are Turing-computable. The procedure has a…
We demonstrate the first end-to-end integration of high-performance computing (HPC), reliable quantum computing, and AI in a case study on catalytic reactions producing chiral molecules. We present a hybrid computation workflow to determine…
A long-standing goal of science is to accurately solve the Schr\"odinger equation for large molecular systems. The poor scaling of current quantum chemistry algorithms on classical computers imposes an effective limit of about a few dozen…
We describe a method to axiomatize computations in deterministic Turing machines. When applied to computations in non-deterministic Turing machines, this method may produce contradictory (and therefore trivial) theories, considering…
The Turing completeness result for continuous chemical reaction networks (CRN) shows that any computable function over the real numbers can be computed by a CRN over a finite set of formal molecular species using at most bimolecular…
Instruction sequence is a key concept in practice, but it has as yet not come prominently into the picture in theoretical circles. This paper concerns instruction sequences, the behaviours produced by them under execution, the interaction…
Numerous reports claim that quantum advantage, which should emerge as a direct consequence of the advent of quantum computers, will herald a new era of chemical research because it will enable scientists to perform the kinds of quantum…
Robustness to a wide variety of negative factors and the ability to self-repair is an inherent and natural characteristic of all life forms on earth. As opposed to nature, man-made systems are in most cases not inherently robust and a…
Natural language processing models have emerged that can generate usable software and automate a number of programming tasks with high fidelity. These tools have yet to have an impact on the chemistry community. Yet, our initial testing…
Chaitin's work, in its depth and breadth, encompasses many areas of scientific and philosophical interest. It helped establish the accepted mathematical concept of randomness, which in turn is the basis of tools that I have developed to…
Machine-learning potentials (MLPs) for atomistic simulations are a promising alternative to conventional classical potentials. Current approaches rely on descriptors of the local atomic environment with dimensions that increase…
The recent advances in neural language models have also been successfully applied to the field of chemistry, offering generative solutions for classical problems in molecular design and synthesis planning. These new methods have the…
Large language models (LLMs) are beginning to reshape how chemists plan and run reactions in organic synthesis. Trained on millions of reported transformations, these text-based models can propose synthetic routes, forecast reaction…
Instead of producing quantum languages that are fit for current quantum computers, we build a language from standard classical assembler and augment it with quantum capabilities so that quantum algorithms become a subset of it. This paves…
The dramatic increase in the efficiency of a quantum computer over a classical computer, raises a natural question asking, how much of this success could be attributed to its quantum nature and how much to its probabilistic content. To…
Quantum computers promise to efficiently solve important problems classical computers never will. However, in order to capitalize on these prospects, a fully automated quantum software stack needs to be developed. This involves a multitude…