On scientific understanding with artificial intelligence
An oracle that correctly predicts the outcome of every particle physics experiment, the
products of every possible chemical reaction or the function of every protein would …
products of every possible chemical reaction or the function of every protein would …
Physics-inspired structural representations for molecules and materials
The first step in the construction of a regression model or a data-driven analysis, aiming to
predict or elucidate the relationship between the atomic-scale structure of matter and its …
predict or elucidate the relationship between the atomic-scale structure of matter and its …
Data-driven materials research enabled by natural language processing and information extraction
Given the emergence of data science and machine learning throughout all aspects of
society, but particularly in the scientific domain, there is increased importance placed on …
society, but particularly in the scientific domain, there is increased importance placed on …
Big-data science in porous materials: materials genomics and machine learning
By combining metal nodes with organic linkers we can potentially synthesize millions of
possible metal–organic frameworks (MOFs). The fact that we have so many materials opens …
possible metal–organic frameworks (MOFs). The fact that we have so many materials opens …
A priori control of zeolite phase competition and intergrowth with high-throughput simulations
D Schwalbe-Koda, S Kwon, C Paris, E Bello-Jurado… - Science, 2021 - science.org
Zeolites are versatile catalysts and molecular sieves with large topological diversity, but
managing phase competition in zeolite synthesis is an empirical, labor-intensive task. In this …
managing phase competition in zeolite synthesis is an empirical, labor-intensive task. In this …
Representations of materials for machine learning
J Damewood, J Karaguesian, JR Lunger… - Annual Review of …, 2023 - annualreviews.org
High-throughput data generation methods and machine learning (ML) algorithms have
given rise to a new era of computational materials science by learning the relations between …
given rise to a new era of computational materials science by learning the relations between …
Intergrowth zeolites, synthesis, characterization, and catalysis
Y Wang, C Tong, Q Liu, R Han, C Liu - Chemical Reviews, 2023 - ACS Publications
Microporous zeolites that can act as heterogeneous catalysts have continued to attract a
great deal of academic and industrial interest, but current progress in their synthesis and …
great deal of academic and industrial interest, but current progress in their synthesis and …
Controlling nucleation pathways in zeolite crystallization: seeding conceptual methodologies for advanced materials design
A core objective of synthesizing zeolites for widespread applications is to produce materials
with properties and corresponding performances that exceed conventional counterparts …
with properties and corresponding performances that exceed conventional counterparts …
Learning matter: Materials design with machine learning and atomistic simulations
S Axelrod, D Schwalbe-Koda… - Accounts of Materials …, 2022 - ACS Publications
Conspectus Designing new materials is vital for addressing pressing societal challenges in
health, energy, and sustainability. The combination of physicochemical laws and empirical …
health, energy, and sustainability. The combination of physicochemical laws and empirical …
The Current Understanding of Mechanistic Pathways in Zeolite Crystallization
Zeolite catalysts and adsorbents have been an integral part of many commercial processes
and are projected to play a significant role in emerging technologies to address the …
and are projected to play a significant role in emerging technologies to address the …