Generative diffusion model for surface structure discovery
We present a generative diffusion model specifically tailored to the discovery of surface
structures. The generative model takes into account substrate registry and periodicity by …
structures. The generative model takes into account substrate registry and periodicity by …
The influence of solvent on surface adsorption and desorption
The adsorption and desorption of reactants and products from a solid surface are essential
for achieving sustained surface chemical reactions. At a liquid–solid interface, these …
for achieving sustained surface chemical reactions. At a liquid–solid interface, these …
Large property models: a new generative machine-learning formulation for molecules
Generative models for the inverse design of molecules with particular properties have been
heavily hyped, but have yet to demonstrate significant gains over machine-learning …
heavily hyped, but have yet to demonstrate significant gains over machine-learning …
Implementation of deep reinforcement learning models for emotion detection and personalization of learning in hybrid educational environments
J Govea, AM Navarro, S Sánchez-Viteri… - Frontiers in Artificial …, 2024 - frontiersin.org
The integration of artificial intelligence in education has shown great potential to improve
student's learning experience through emotion detection and the personalization of learning …
student's learning experience through emotion detection and the personalization of learning …
Estimating reaction barriers with deep reinforcement learning
A Pal - Data Science, 2024 - journals.sagepub.com
Stable states in complex systems correspond to local minima on the associated potential
energy surface. Transitions between these local minima govern the dynamics of such …
energy surface. Transitions between these local minima govern the dynamics of such …
Machine learning for transition state geometry prediction
IW Beaglehole, MJ Pemberton, EHE Farrar… - 2024 - chemrxiv.org
The calculation of transition state (TS) geometries is essential for understanding reaction
mechanisms and rational synthetic methodology design. However, traditional methods like …
mechanisms and rational synthetic methodology design. However, traditional methods like …
[PDF][PDF] Advancing the Frontiers of Photochemistry Through Machine Learning
J Westermayr - Bunsen-Magazin - bunsen.de
Fig. 1: Photochemical processes that can take place after light excitation. Reddisch dashed
lines show triplet states and blue lines illustrate singlet states. Nonradiative transitions …
lines show triplet states and blue lines illustrate singlet states. Nonradiative transitions …
InterCat Talk
IC Seminars - phys.au.dk
High-throughput screening of reaction conditions and electronic properties of molecules
plays a crucial role in chemical industry. However, the high combinatorial complexity of the …
plays a crucial role in chemical industry. However, the high combinatorial complexity of the …