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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 …
[HTML][HTML] Computer-aided drug design and drug discovery: a prospective analysis
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 …
as a transformative force, bridging the realms of biology and technology. This paper …
[HTML][HTML] FCHL revisited: Faster and more accurate quantum machine learning
We introduce the FCHL19 representation for atomic environments in molecules or
condensed-phase systems. Machine learning models based on FCHL19 are able to yield …
condensed-phase systems. Machine learning models based on FCHL19 are able to yield …
Neural network potentials for chemistry: concepts, applications and prospects
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 …
frequent tasks in the field of computational chemistry such as representation of potential …
Virtual reality: beyond visualization
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 …
are available to access this unique visualization medium, from simple cardboard inserts for …
Exploration of reaction pathways and chemical transformation networks
For the investigation of chemical reaction networks, the identification of all relevant
intermediates and elementary reactions is mandatory. Many algorithmic approaches exist …
intermediates and elementary reactions is mandatory. Many algorithmic approaches exist …
The exploration of chemical reaction networks
Modern computational chemistry has reached a stage at which massive exploration into
chemical reaction space with unprecedented resolution with respect to the number of …
chemical reaction space with unprecedented resolution with respect to the number of …
Teaching enzyme catalysis using interactive molecular dynamics in virtual reality
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 …
quality commodity hardware that can offer new ways to teach, communicate, and engage …
Chemical exploration with virtual reality in organic teaching laboratories
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 …
application and assessment for chemical education are still limited. Thus, an educational VR …
Virtual reality in higher education
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 …
environment through a sense of presence. In the context of providing an active learning …