Molecular Property Prediction Based on Graph Structure Learning [PDF]
arXiv, 2023 Molecular property prediction (MPP) is a fundamental but challenging task in the computer-aided drug discovery process. More and more recent works employ different graph-based models for MPP, which have made considerable progress in improving prediction performance.
arxiv
Molecular Programming Pseudo-code Representation to Molecular Electronics [PDF]
Journal of Computing, Volume 2, Issue 5, May 2010, 2010 This research paper is proposing the idea of pseudo code representation to molecular programming used in designing molecular electronics devices. Already the schematic representation of logical gates like AND, OR, NOT etc.from molecular diodes or resonant tunneling diode are available.
arxiv
Constant Size Molecular Descriptors For Use With Machine Learning
, 2017 A set of molecular descriptors whose length is independent of molecular size is developed for machine learning models that target thermodynamic and electronic properties of molecules. These features are evaluated by monitoring performance of kernel ridge
Carr S. +9 more
core +1 more source
Sparse Representation of Gaussian Molecular Surface [PDF]
arXiv, 2019 In this paper, we propose a model and algorithm for sparse representing Gaussian molecular surface. The original Gaussian molecular surface is approximated by a relatively small number of radial basis functions (RBFs) with rotational ellipsoid feature. The sparsity of the RBF representation is achieved by solving a nonlinear $L_1$ optimization problem.
arxiv
MolFM: A Multimodal Molecular Foundation Model [PDF]
arXiv, 2023 Molecular knowledge resides within three different modalities of information sources: molecular structures, biomedical documents, and knowledge bases. Effective incorporation of molecular knowledge from these modalities holds paramount significance in facilitating biomedical research.
arxiv
Transferable atomic multipole machine learning models for small organic molecules [PDF]
, 2015 Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions.
Andrienko, Denis +2 more
core +4 more sources
The effects of runs-of-homozygosity on pig domestication and breeding
BMC GenomicsBackground Since their domestication, recent inbreeding together with intensive artificial selection and population bottlenecks have allowed the prevalence of deleterious mutations and the increase of runs-of-homozygosity (ROH) in domestic pigs.
Lin Tao +5 more
doaj +1 more source
Transcriptome dynamics in early in vivo developing and in vitro produced porcine embryos
BMC Genomics, 2021 Background The transcriptional changes around the time of embryonic genome activation in pre-implantation embryos indicate that this process is highly dynamic.
Vera A. van der Weijden +6 more
doaj +1 more source
Dynamic Properties of Molecular Motors in Burnt-Bridge Models
, 2007 Dynamic properties of molecular motors that fuel their motion by actively interacting with underlying molecular tracks are studied theoretically via discrete-state stochastic ``burnt-bridge'' models.
Alexander Yu Morozov +8 more
core +1 more source
Understanding molecular representations in machine learning: The role of uniqueness and target similarity [PDF]
, 2016 The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet uniqueness and ...
Bing Huang +4 more
core +2 more sources