On scientific understanding with artificial intelligence

M Krenn, R Pollice, SY Guo, M Aldeghi… - Nature Reviews …, 2022‏ - nature.com
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 …

[HTML][HTML] Computer-aided drug design and drug discovery: a prospective analysis

SK Niazi, Z Mariam - Pharmaceuticals, 2023‏ - mdpi.com
In the dynamic landscape of drug discovery, Computer-Aided Drug Design (CADD) emerges
as a transformative force, bridging the realms of biology and technology. This paper …

[HTML][HTML] FCHL revisited: Faster and more accurate quantum machine learning

AS Christensen, LA Bratholm, FA Faber… - The Journal of …, 2020‏ - pubs.aip.org
We introduce the FCHL19 representation for atomic environments in molecules or
condensed-phase systems. Machine learning models based on FCHL19 are able to yield …

Neural network potentials for chemistry: concepts, applications and prospects

S Käser, LI Vazquez-Salazar, M Meuwly, K Töpfer - Digital Discovery, 2023‏ - pubs.rsc.org
Artificial Neural Networks (NN) are already heavily involved in methods and applications for
frequent tasks in the field of computational chemistry such as representation of potential …

Virtual reality: beyond visualization

M El Beheiry, S Doutreligne, C Caporal… - Journal of molecular …, 2019‏ - Elsevier
Virtual reality (VR) has recently become an affordable technology. A wide range of options
are available to access this unique visualization medium, from simple cardboard inserts for …

Exploration of reaction pathways and chemical transformation networks

GN Simm, AC Vaucher, M Reiher - The Journal of Physical …, 2018‏ - ACS Publications
For the investigation of chemical reaction networks, the identification of all relevant
intermediates and elementary reactions is mandatory. Many algorithmic approaches exist …

The exploration of chemical reaction networks

JP Unsleber, M Reiher - Annual review of physical chemistry, 2020‏ - annualreviews.org
Modern computational chemistry has reached a stage at which massive exploration into
chemical reaction space with unprecedented resolution with respect to the number of …

Teaching enzyme catalysis using interactive molecular dynamics in virtual reality

SJ Bennie, KE Ranaghan, H Deeks… - Journal of Chemical …, 2019‏ - ACS Publications
The reemergence of virtual reality (VR) in the past few years has led to affordable, high-
quality commodity hardware that can offer new ways to teach, communicate, and engage …

Chemical exploration with virtual reality in organic teaching laboratories

JB Ferrell, JP Campbell, DR McCarthy… - Journal of Chemical …, 2019‏ - ACS Publications
While virtual reality (VR) is emerging as an interactive tool for chemical education, its
application and assessment for chemical education are still limited. Thus, an educational VR …

Virtual reality in higher education

CP Fabris, JA Rathner, AY Fong… - International …, 2019‏ - openjournals.library.sydney.edu.au
Virtual reality (VR) is an interactive experience which immerses the user in a digital
environment through a sense of presence. In the context of providing an active learning …