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New Trends in Computational Chemistry – 2021

Seminario científico
09 Sep 2021
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!

Ubicación / Cómo llegar



Final program here.


Register here

Más información

Link to the 2017 edition of the conference here