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High-throughput materials synthesis methods have risen in popularity due to their potential to accelerate the design and discovery of novel functional materials, such as solution-processed semiconductors. After synthesis, key material…
The challenge of building a scalable quantum processor requires consolidation of the conflicting requirements of achieving coherent control and preservation of quantum coherence in a large scale quantum system. Moreover, the system should…
Computational materials discovery relies on the generation of plausible crystal structures. The plausibility is typically judged through density functional theory methods which, while typically accurate at zero Kelvin, often favor…
High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…
High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from…
This paper describes a way to improve the scalability of program synthesis by exploiting modularity: larger programs are synthesized from smaller programs. The key issue is to make each "larger-created-from-smaller" synthesis sub-problem be…
The inverse design of tailored organic molecules for specific optoelectronic devices of high complexity holds an enormous potential, but has not yet been realized1,2. The complexity and literally infinite diversity of conjugated molecular…
Molecular packing, crystallinity, and texture of semiconducting polymers are often critical to performance. Although frame-works exist to quantify the ordering, interpretations are often just qualitative, resulting in imprecise and liberal…
The miniaturization and integration of electronic circuitry has not only made the enormous increase in performance of semiconductor devices possible but also spawned a myriad of new products and applications ranging from a cellular phone to…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Given the advances in reactive synthesis, it is a natural next step to consider more complex multi-process systems. Distributed synthesis, however, is not yet scalable. Compositional approaches can be a game changer. Here, the challenge is…
Polymer composite materials require softening to reduce their glass transition temperature and improve processability. To this end, plasticizers, which are small organic molecules, are added to the polymer matrix. The miscibility of these…
Previous devices to separate cells by the characteristic force they experience due to dielectrophoresis, which depends on the size and electric properties of the particle, were limited by the flow rates and particle concentrations…
Recent improvements in control of quantum systems make it seem feasible to finally build a quantum computer within a decade. While it has been shown that such a quantum computer can in principle solve certain small electronic structure…
Compiling high-level programs to target high-speed packet-processing pipelines is a challenging combinatorial optimization problem. The compiler must configure the pipeline's resources to match the high-level semantics of the program, while…
Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ranging from implicit solvation modeling through dielectric…
We present a method for synthesizing recursive functions that provably satisfy a given specification in the form of a polymorphic refinement type. We observe that such specifications are particularly suitable for program synthesis for two…
Organic semiconductors are promising materials for cheap, scalable and sustainable electronics, light-emitting diodes and photovoltaics. For organic photovoltaic cells, it is a challenge to find compounds with suitable properties in the…
For over three decades, scanning probe microscopy (SPM) has been a key method for exploring material structures and functionalities at nanometer and often atomic scales in ambient, liquid, and vacuum environments. Historically, SPM…
Developing critical components, such as mission controllers or embedded systems, is a challenging task. Reactive synthesis is a technique to automatically produce correct controllers. Given a high-level specification written in LTL,…