Lecture

Machine Learning in Chemistry: Bayesian Reaction Optimization

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In course

ChE-605: AI in chemistry and beyond:Highlights in the field

Should have expertise in chemistry, physics or lite and material sciences. Although a very good knowledge in Al-based algorithms is required to fully understand the technical details, a basic knowledge is sufficient to understand the potential of these met ...

Description

This lecture explores the application of machine learning in chemistry, focusing on Bayesian reaction optimization using a robotic flow synthesis platform. The instructor discusses shifting the experimental burden from humans to machines, computer-aided synthesis planning, continuous flow chemistry, and the DARPA Make-It program. The lecture covers the integration of analytics, the closed-loop experimentation cycle, and the optimization of multistep routes and downstream processes. Various analytical techniques, automation gaps, and the use of Bayesian optimization algorithms are highlighted. Real-time FT-IR data, multi-objective optimization, and the visualization of response surfaces are also discussed, along with the project summary and future outlook.

Instructor

Philippe Schwaller

Official source

Related concepts (32)

Speech synthesis

Speech synthesis is the artificial production of human speech. A computer system used for this purpose is called a speech synthesizer, and can be implemented in software or hardware products. A text-to-speech (TTS) system converts normal language text into speech; other systems render symbolic linguistic representations like phonetic transcriptions into speech. The reverse process is speech recognition. Synthesized speech can be created by concatenating pieces of recorded speech that are stored in a database.

Computer science

Computer science is the study of computation, information, and automation. Computer science spans theoretical disciplines (such as algorithms, theory of computation, and information theory) to applied disciplines (including the design and implementation of hardware and software). Though more often considered an academic discipline, computer science is closely related to computer programming. Algorithms and data structures are central to computer science.

Robotic arm

A robotic arm is a type of mechanical arm, usually programmable, with similar functions to a human arm; the arm may be the sum total of the mechanism or may be part of a more complex robot. The links of such a manipulator are connected by joints allowing either rotational motion (such as in an articulated robot) or translational (linear) displacement. The links of the manipulator can be considered to form a kinematic chain. The terminus of the kinematic chain of the manipulator is called the end effector and it is analogous to the human hand.

Algorithm

In mathematics and computer science, an algorithm (ˈælɡərɪðəm) is a finite sequence of rigorous instructions, typically used to solve a class of specific problems or to perform a computation. Algorithms are used as specifications for performing calculations and data processing. More advanced algorithms can use conditionals to divert the code execution through various routes (referred to as automated decision-making) and deduce valid inferences (referred to as automated reasoning), achieving automation eventually.

Mathematical optimization

Mathematical optimization (alternatively spelled optimisation) or mathematical programming is the selection of a best element, with regard to some criterion, from some set of available alternatives. It is generally divided into two subfields: discrete optimization and continuous optimization. Optimization problems arise in all quantitative disciplines from computer science and engineering to operations research and economics, and the development of solution methods has been of interest in mathematics for centuries.

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