相关论文: Autonomous decision making for solid-state synthes…

Alloy discovery is constrained by vast compositional spaces, competing objectives, and prohibitive experimental costs. Although simulations and machine learning have each accelerated parts of this process, unifying scientific knowledge,…

Retrosynthesis is essential for designing synthetic pathways for complex molecules and can be revolutionized by AI to automate and accelerate chemical synthesis planning for drug discovery and materials science. Here, we propose a…

Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical…

Identifying optimal synthesis conditions for metal-organic frameworks (MOFs) is a major challenge that can serve as a bottleneck for new materials discovery and development. Trial-and-error approach that relies on a chemist's intuition and…

Identifying reliable synthesis pathways in materials chemistry is a complex task, particularly in polymer science, due to the intricate and often non-unique nomenclature of macromolecules. To address this challenge, we propose an agent…

The computational cost of stiff chemical kinetics remains a dominant bottleneck in reacting-flow simulation, yet hybrid integration strategies are typically driven by hand-tuned heuristics or supervised predictors that make myopic decisions…

Synthesis planning is the process of recursively decomposing target molecules into available precursors. Computer-aided retrosynthesis can potentially assist chemists in designing synthetic routes, but at present it is cumbersome and…

In sharp contrast to molecular synthesis, materials synthesis is generally presumed to lack selectivity. The few known methods of designing selectivity in solid-state reactions have limited scope, such as topotactic reactions or strain…

Machine learning models have recently emerged to predict whether hypothetical solid-state materials can be synthesized. These models aim to circumvent direct first-principles modeling of solid-state phase transformations, instead learning…

The controllable synthesis of iron oxides particles is a critical issue for materials science, energy storage, biomedical applications, environmental science, and earth science. However, synthesis of iron oxides with desired phase and size…

The next generation of advanced materials is tending toward increasingly complex compositions. Synthesizing precise composition is time-consuming and becomes exponentially demanding with increasing compositional complexity. An experienced…

While inorganic retrosynthesis planning is essential in the field of chemical science, the application of machine learning in this area has been notably less explored compared to organic retrosynthesis planning. In this paper, we propose…

Autonomous physical science is revolutionizing materials science. In these systems, machine learning controls experiment design, execution, and analysis in a closed loop. Active learning, the machine learning field of optimal experiment…

Designing novel materials that possess desired properties is a central need across many manufacturing industries. Driven by that industrial need, a variety of algorithms and tools have been developed that combine AI (machine learning and…

Predicting clinical outcomes from medical images using quantitative features (``radiomics'') requires many method design choices, Currently, in new clinical applications, finding the optimal radiomics method out of the wide range of methods…

Self-driving laboratories promise to accelerate materials discovery. Yet current automated solid-state synthesis platforms are limited to ambient conditions, thereby precluding their use for air-sensitive materials. Here, we present A-Lab…

Numerous algorithms and parallelisations have been developed for short-range particle simulations; however, none are optimally performant for all scenarios. Such a concept led to the prior development of the particle simulation library…

Selective laser reaction sintering techniques (SLRS) techniques were investigated for the production of near net-shape non-oxide ceramics including SiC, Si$_3$N$_4$, and HfC/SiC composites that might be compatible with prevailing powder bed…

In this thesis, we focus on the design of an automatic algorithms that provide personalized ranking by adapting to the current conditions. To demonstrate the empirical efficiency of the proposed approaches we investigate their applications…

Affordance reasoning in 3D Gaussian scenes aims to identify the region that supports the action specified by a given text instruction in complex environments. Existing methods typically cast this problem as one-shot prediction from static…