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Lecture# AI4Science at Microsoft: Catalyst Design & Material Discovery

Description

This lecture introduces AI4Science at Microsoft, a team focusing on machine learning, quantum physics, computational chemistry, molecular biology, and fluid dynamics to address societal challenges. The talk delves into accelerating catalyst design through scalable simulation methods, exploring reaction mechanisms, and automating reaction network exploration. It covers challenges in exploring high-dimensional spaces, designing efficient simulation methods, and generative modeling of materials using Clifford algebra. The lecture showcases the application of Clifford convolution and Fourier transform in PDE modeling, with promising results in weather modeling, Maxwell's equations, and shallow water simulations.

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Related concepts (115)

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Clifford module

In mathematics, a Clifford module is a representation of a Clifford algebra. In general a Clifford algebra C is a central simple algebra over some field extension L of the field K over which the quadratic form Q defining C is defined. The abstract theory of Clifford modules was founded by a paper of M. F. Atiyah, R. Bott and Arnold S. Shapiro. A fundamental result on Clifford modules is that the Morita equivalence class of a Clifford algebra (the equivalence class of the category of Clifford modules over it) depends only on the signature p − q (mod 8).

Pericyclic reaction

In organic chemistry, a pericyclic reaction is the type of organic reaction wherein the transition state of the molecule has a cyclic geometry, the reaction progresses in a concerted fashion, and the bond orbitals involved in the reaction overlap in a continuous cycle at the transition state. Pericyclic reactions stand in contrast to linear reactions, encompassing most organic transformations and proceeding through an acyclic transition state, on the one hand and coarctate reactions, which proceed through a doubly cyclic, concerted transition state on the other hand.

Organic reaction

Organic reactions are chemical reactions involving organic compounds. The basic organic chemistry reaction types are addition reactions, elimination reactions, substitution reactions, pericyclic reactions, rearrangement reactions, photochemical reactions and redox reactions. In organic synthesis, organic reactions are used in the construction of new organic molecules. The production of many man-made chemicals such as drugs, plastics, food additives, fabrics depend on organic reactions.

Clifford bundle

In mathematics, a Clifford bundle is an algebra bundle whose fibers have the structure of a Clifford algebra and whose local trivializations respect the algebra structure. There is a natural Clifford bundle associated to any (pseudo) Riemannian manifold M which is called the Clifford bundle of M. Let V be a (real or complex) vector space together with a symmetric bilinear form . The Clifford algebra Cl(V) is a natural (unital associative) algebra generated by V subject only to the relation for all v in V.

Clifford algebra

In mathematics, a Clifford algebra is an algebra generated by a vector space with a quadratic form, and is a unital associative algebra. As K-algebras, they generalize the real numbers, complex numbers, quaternions and several other hypercomplex number systems. The theory of Clifford algebras is intimately connected with the theory of quadratic forms and orthogonal transformations. Clifford algebras have important applications in a variety of fields including geometry, theoretical physics and .

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 knowledg

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