Journal of Cheminformatics
@jcheminf
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Tweets from Editors-in-Chiefs Rajarshi Guha & Barbara Zdrazil & Publishing Editor Maggie Zhang.
Joined August 2016
"Advancements in thermochemical predictions: a multi-output thermodynamics-informed neural network approach" https://t.co/M4ZJCDXcmx
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"UMAP-based clustering split for rigorous evaluation of AI models for virtual screening on cancer cell lines*" https://t.co/9roynvp4bX
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"A 3D generation framework using diffusion model and reinforcement learning to generate multi-target compounds with desired properties" https://t.co/gFViSdwDGI
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"RLSuccSite: succinylation sites prediction based on reinforcement learning dynamic with balanced reward mechanism and three-peaks enhanced method for physicochemical property scores" https://t.co/9K4r1v3Rtj
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"Representation of chemistry transport models simulations using knowledge graphs" https://t.co/vpaFwJ4LqT
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"Equivariant diffusion for structure-based de novo ligand generation with latent-conditioning" https://t.co/V1ar72rQSw
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"Higher education in chemoinformatics: achievements and challenges"
jcheminf.biomedcentral.com
While chemoinformatics is a well-established scientific field, its integration into university curricula is rarely discussed. In this work, we share our experience in developing a chemoinformatics...
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"Semi-supervised prediction of protein fitness for data-driven protein engineering" https://t.co/9AKTagOh62
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"ELNdataBridge: facilitating data exchange and collaboration by linking Electronic Lab Notebooks via API" https://t.co/eSvRUKmLuH
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"Moldrug algorithm for an automated ligand binding site exploration by 3D aware molecular enumerations" https://t.co/jcEpY9tTrK
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"Surfactant representation using COSMO screened charge density for adsorption isotherm prediction using Physics-Informed Neural Network (PINN)" https://t.co/W5czckyrFH
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"Context-dependent similarity searching for small molecular fragments" https://t.co/e6IwgTeh0W
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"Chemical characteristics vectors map the chemical space of natural biomes from untargeted mass spectrometry data" https://t.co/6qcYwK20nF
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"Benchmarking molecular conformer augmentation with context-enriched training: graph-based transformer versus GNN models" https://t.co/BBad5N9WaG
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"A resource description framework (RDF) model of named entity co-occurrences in biomedical literature and its integration with PubChemRDF" https://t.co/KpBtEb8tpg
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"Machine learning-driven generation and screening of potential ionic liquids for cellulose dissolution" https://t.co/stKrXmZhbF
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"Advantages of two quantum programming platforms in quantum computing and quantum chemistry" https://t.co/SPKk5ZBFoc
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