[HTML][HTML] Quantum chemical package Jaguar: A survey of recent developments and unique features
Y Cao, T Balduf, MD Beachy, MC Bennett… - The Journal of …, 2024 - pubs.aip.org
This paper is dedicated to the quantum chemical package Jaguar, which is commercial
software developed and distributed by Schrödinger, Inc. We discuss Jaguar's scientific …
software developed and distributed by Schrödinger, Inc. We discuss Jaguar's scientific …
[HTML][HTML] Multi-objective latent space optimization of generative molecular design models
Molecular design based on generative models, such as variational autoencoders (VAEs),
has become increasingly popular in recent years due to its efficiency for exploring high …
has become increasingly popular in recent years due to its efficiency for exploring high …
[HTML][HTML] Optimal decision-making in high-throughput virtual screening pipelines
The need for efficient computational screening of molecular candidates that possess desired
properties frequently arises in various scientific and engineering problems, including drug …
properties frequently arises in various scientific and engineering problems, including drug …