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New Trends in Computational Chemistry – ed. 2021 – September 9th and 10th

The emergence of Data Sciences in Atomistic Modelling

Computational and theoretical chemistry allows obtaining quantitative and qualitative insights into a wide range of technologically relevant chemical and physical processes.

This ever-growing field has been recently revolutionised by the emergence of Data Science, Machine-Learning, and High-Throughput approaches.

These new developments have provided a new framework to efficiently evaluate the properties of thousands of candidate materials or molecules, bypassing the need to carry out costly electronic structure calculations without compromising accuracy, and/or resulting in large open-access databases of calculated materials properties. These advances are accelerating discovery, prediction, and understanding regarding numerous chemical, biological and physical systems. This has thus impacted many Chemistry, Biology, and Physics branches, and is becoming progressively more established in industrial applications.

This workshop will be held virtually on September 9th and 10th and it will bring together experts in the application and development of Data Science methods applied to atomistic modelling, providing an overview of recent advances, state of the art approaches, and future perspectives. It will consist of two days of talks by invited speakers from both academia and industry.

We look forward to meeting you there!

The Institut of Computational Chemistry is organizing this event with the support of the Red Española de Supercomputación and the companies:

Nextmol Cloud-based molecular modeling and artificial intelligence for computational chemistry

HpcNow! Advanced supercomputing services for science and engineering

Scientific committee:
Eliseo Ruiz Sabin
Albert Bruix Fusté

Please contact the event organizers for any doubt or details:

Silvia Chellini: schellini@ub.edu


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