SchNetPack is a versatile neural networks toolbox that addresses both th...
In recent years, the prediction of quantum mechanical observables with
m...
The rational design of molecules with desired properties is a long-stand...
In recent years, machine-learned force fields (ML-FFs) have gained incre...
Message passing neural networks have become a method of choice for learn...
Fast and accurate simulation of complex chemical systems in environments...
In recent years, the use of Machine Learning (ML) in computational chemi...
Graph Neural Networks (GNNs) are a popular approach for predicting graph...
The ability to handle single molecules as effectively as macroscopic
bui...
Deep learning has proven to yield fast and accurate predictions of
quant...
Deep Learning has been shown to learn efficient representations for
stru...
Discovery of atomistic systems with desirable properties is a major chal...
In this work, we extend the SchNet architecture by using weighted skip
c...
In recent years, deep neural networks have revolutionized many applicati...
With the rise of deep neural networks for quantum chemistry applications...
Saliency methods aim to explain the predictions of deep neural networks....
Deep learning has the potential to revolutionize quantum chemistry as it...
DeConvNet, Guided BackProp, LRP, were invented to better understand deep...