{Developing|Creating|Building|Establishing} molecular generative models for {directly|straight} {generating|producing|creating} 3D conformation has {recently|lately|not too long ago} {become|turn out to be|grow to be|turn into|develop into|come to be} a hot {research|study|analysis|investigation} {area|region|location}. {Here|Right here}, an autoencoder {based|primarily based} generative model was proposed for molecular conformation generation. A {unique|distinctive|special|exclusive|exceptional|one of a kind} {feature|function} of our {method|technique|approach|strategy|system|process} {is that|is the fact that} the graph {information|info|details|data|facts|information and facts} embedded relative coordinate (GIE-RC), satisfying translation and rotation invariance, was proposed as a novel way for encoding molecular three-dimensional structure. Compared with {commonly|generally|typically|frequently|normally|usually} {used|utilized|employed|utilised|applied|made use of} Cartesian coordinate and internal coordinate, GIE-RC is {less|much less|significantly less} sensitive on errors when decoding latent variables to 3D coordinates. {By using|By utilizing} this {method|technique|approach|strategy|system|process}, a {complex|complicated} 3D generation {task|job|activity|process} {can be|may be|could be|might be|is often|is usually} turned into a graph node {feature|function} generation {problem|issue|difficulty|dilemma|challenge|trouble}. Examples {were|had been|have been} shown that the GIE-RC {based|primarily based} autoencoder model {can be|may be|could be|might be|is often|is usually} {used|utilized|employed|utilised|applied|made use of} for {both|each} ligand and peptide conformation generation. {Additionally|In addition|Furthermore|Moreover|Also|On top of that}, this model was {used|utilized|employed|utilised|applied|made use of} as an {efficient|effective} conformation sampling {method|technique|approach|strategy|system|process} to augment conformation {data|information} {needed|required|necessary} {in the|within the|inside the} {construction|building} of neural network-based force field. Buy1,3-Dioxoisoindolin-2-yl acetate Price of 5-Ethynylpyridine-2-carbaldehyde PMID:24463635
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