7 papers · ranked by Valyu relevance
Authors not listed
Bayesian optimization (BO) has become increasingly important for experimental optimization across scientific domains, yet implementing BO pipelines requires significant programming expertise and familiarity with specialized frameworks. This creates a barrier for domain experts who could benefit from BO but lack the…
Authors not listed
With the ever-increasing demand for atomistic structures representative of real-life systems as well as the ad-vent of exascale computers, it has now become necessary and possible to use advanced global optimization (GO) techniques to intelligently sample the potential energy surface (PES). Given the previous studies…
Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor
We present a new algorithm for the optimization of molecular structures to saddle points on the potential energy surface using a redundant internal coordinate system. This algorithm automates the procedure of defining the internal coordinate system, including the handling of linear bending angles, e.g. through the…
Riley Hickman, Priyansh Parakh, Austin Cheng, Qianxiang Ai + 3 more
Experiment planning algorithms are a required component of autonomous platforms for scientific discovery. Selecting a suitable optimization algorithm for a novel application is an important yet difficult choice a researcher has to make based on past empirical performance on similar tasks. To facilitate the evaluation…
Aidan Slattery, Zhenghui Wen, Pauline Tenblad, Diego Pintossi + 3 more
The optimization, intensification, and scaling up of chemical processes are essential and time-consuming aspects of contemporary chemical manufacturing, necessitating expertise and precision due to their intricate and sensitive nature. However, these process development problems are often carried out independently and…
Pablo Quijano Velasco, Kedar Hippalgaonkar, Balamurugan Ramalingam
The discovery of optimal conditions of chemical reactions is a labor-intensive, time-consuming task that requires exploring a high-dimensional parametric space. Historically the optimization of chemical reactions has been performed by manual experimentation guided by human intuition and Design of Experiments where one…
Qianxiang Ai, Joshua Schrier
In a recent paper in this journal (Chem. Mater. 2022, 34, 2545-2552), Twyman et al. studied the environmental stability of crystals by introducing a greedy heuristic algorithm for determining possible oxidation reactions. We show how the problem can be solved exactly, with less code and comparable computational time by…