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The prediction of chemical reactions has gained significant interest within the machine learning community in recent years, owing to its complexity and crucial applications in chemistry. However, model evaluation for this task has been…
Development of robust dynamical systems and networks such as autonomous aircraft systems capable of accomplishing complex missions faces challenges due to the dynamically evolving uncertainties coming from model uncertainties, necessity to…
Retrosynthesis is the task of planning a series of chemical reactions to create a desired molecule from simpler, buyable molecules. While previous works have proposed algorithms to find optimal solutions for a range of metrics (e.g.…
One of the most promising suggested applications of quantum computing is solving classically intractable chemistry problems. This may help to answer unresolved questions about phenomena like: high temperature superconductivity, solid-state…
Uncertainty quantification (UQ) helps to make trustworthy predictions based on collected observations and uncertain domain knowledge. With increased usage of deep learning in various applications, the need for efficient UQ methods that can…
In the context of industrially mass-manufactured products, quality management is based on physically inspecting a small sample from a large batch and reasoning about the batch's quality conformance. When complementing physical inspections…
Artificial RNA molecules with novel functionality have many applications in synthetic biology, pharmacy and white biotechnology. The de novo design of such devices using computational methods and prediction tools is a resource-efficient…
I describe my path to unconventionality in my exploration of theoretical and applied aspects of computation towards revealing the algorithmic and reprogrammable properties and capabilities of the world, in particular related to applications…
A quantum measurement is logically reversible if the premeasurement density operator of the measured system can be calculated from the postmeasurement density operator and from the outcome of the measurement. This paper analyzes why many…
Clinical trials are pivotal in the drug discovery process to determine the safety and efficacy of a drug candidate. The high failure rates of these trials are attributed to deficiencies in clinical model development and protocol design.…
Research in uncertainty quantification (UQ) for large language models (LLMs) is increasingly important towards guaranteeing the reliability of this groundbreaking technology. We explore the integration of LLM UQ methods in argumentative…
A quantum system subject to external fields is said to be controllable if these fields can be adjusted to guide the state vector to a desired destination in the state space of the system. Fundamental results on controllability are reviewed…
The rapid and successful strides in quantum chemistry in the past decades can be largely credited to a conspicuous synergy between theoretical and computational advancements. However, the architectural computer archetype that enabled such a…
We give a mathematical definition for the notion of inconclusive quantum measurements. In physics, such measurements occur at intermediate stages of a complex measurement procedure, with the final measurement result being operationally…
Reliable uncertainty quantification (UQ) in machine learning (ML) regression tasks is becoming the focus of many studies in materials and chemical science. It is now well understood that average calibration is insufficient, and most studies…
A variety of approaches has been developed to deal with uncertain optimization problems. Often, they start with a given set of uncertainties and then try to minimize the influence of these uncertainties. Depending on the approach used, the…
Randomness is an indispensable resource in modern science and information technology. Fortunately, an experimentally simple procedure exists to generate randomness with well-characterized devices: measuring a quantum system in a basis…
Quantum coherence is a fundamental property of quantum systems, separating quantum from classical physics. Recently, there has been significant interest in the characterization of quantum coherence as a resource, investigating how coherence…
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…
Scientific imaging problems are often severely ill-posed, and hence have significant intrinsic uncertainty. Accurately quantifying the uncertainty in the solutions to such problems is therefore critical for the rigorous interpretation of…