Results 11 to 20 of about 877,283 (253)
ChemTSv2: Democratizing Functional Molecular Design Using de novo Molecule Generator [PDF]
, 2023 Designing functional molecules is the prerogative of experts who have advanced knowledge and experience in their fields. To democratize automatic molecular design for both experts and non-experts, we introduce a generic open-sourced framework, ChemTSv2 ...
Koji, Tsuda +7 more
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Back translation for molecule generation
Bioinformatics, 2021 AbstractMotivationMolecule generation, which is to generate new molecules, is an important problem in bioinformatics. Typical tasks include generating molecules with given properties, molecular property improvement (i.e. improving specific properties of an input molecule), retrosynthesis (i.e.
Yang Fan +5 more
openaire +3 more sources
Masked Graph Modeling for Molecule Generation [PDF]
Nature Communications, 2020 De novo, in-silico design of molecules is a challenging problem with applications in drug discovery and material design.Here, we introduce a masked graph model which learns a distribution over graphs by capturing all possible conditional distributions over unobserved nodes and edges given observed ones.We train our masked graph model on existing ...
Omar Mahmood +3 more
openaire +4 more sources
Score-Based Generative Models for Molecule Generation
CoRR, 2022 Recent advances in generative models have made exploring design spaces easier for de novo molecule generation. However, popular generative models like GANs and normalizing flows face challenges such as training instabilities due to adversarial training and architectural constraints, respectively.
Dwaraknath Gnaneshwar +4 more
openaire +2 more sources
lmonari5/molecule-icon-generator: 3d_settings
, 2022 Updated the icon generator functions and added new features: 3D embedding with rdkit force fields (UFF, MMFF) interactive 3d plot with plotly load image from sdf, mol2 or pdb file. generate icons in bulk from a list of smiles in a text file download and
lmonari5
core +1 more source
lmonari5/molecule-icon-generator: molecule-icon-generator_stable
, 2022 Generate icons of molecules from SMILES strings. The available formats are SVG, pdf, png, and jpeg.
lmonari5
core +1 more source
lmonari5/molecule-icon-generator: Documented
, 2022 This release contains the stable version of the code with the documentation of the main functions to generate ...
lmonari5
core +1 more source
Scientific Reports, 2022 Ethanol is a widely available carbon compound that can be increasingly produced with a net negative carbon balance. Carbon-negative ethanol might therefore provide a feedstock for building a wider range of sustainable chemicals.
Hongjiang Liu +2 more
doaj +1 more source
QBMG: quasi-biogenic molecule generator with deep recurrent neural network
Journal of Cheminformatics, 2019 Biogenic compounds are important materials for drug discovery and chemical biology. In this work, we report a quasi-biogenic molecule generator (QBMG) to compose virtual quasi-biogenic compound libraries by means of gated recurrent unit recurrent neural ...
Shuangjia Zheng +6 more
doaj +1 more source
In-situ electro-responsive through-space coupling enabling foldamers as volatile memory elements
Nature Communications, 2023 Voltage-gated processing units are fundamental components for non-von Neumann architectures like memristor and electric synapses, on which nanoscale molecular electronics have possessed great potentials.
Jinshi Li +5 more
doaj +1 more source