Paper Review Records
All Paper Review Records
19 valid samples · Newest publication first
Review days = acceptance date − received date. PDF, DOI, and publisher-page sources are retained.
EvoDiffMol: evolutionary diffusion framework for 3D molecular design with optimized properties
AuthorsXiaobo Lin; Logan T. Kearney; Zhaoqian Su; Yunchao Liu; Amit K. Naskar; Debsindhu Bhowmik
Affiliations1. Carbon and Composites Group, Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, USA; 2. Research, Takeda Pharmaceutical Company Ltd., Cambridge, USA; 3. Broad Institute of MIT and Harvard, Cambridge, USA; 4. Computational Sciences and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, USA
Smiles-based bioactivity prediction through molecular encoder selection and data augmentation
AuthorsJu Hyung Lee; Seongik Choi; Utku Ozbulak; Joris Vankerschaver; Wesley De Neve
Affiliations1. Center for Biosystems and Biotech Data Science, Ghent University Global Campus, Incheon, South Korea; 2. Department of Electronics and Information Systems, Ghent University, Ghent, Belgium; 3. Computational Data Sciences Department, George Mason University Korea, Incheon, South Korea; 4. Department of Applied Mathematics, Computer Science and Statistics, Ghent University, Ghent, Belgium
MINERVA: a public XAI-powered platform advancing multi-target discovery in Alzheimer’s disease
AuthorsNicola Gambacorta; Daniela Trisciuzzi; Fabrizio Mastrolorito; Francesco Leonetti; Cosimo D. Altomare; Modesto de Candia; Marco Catto; Nicola Amoroso; Fulvio Ciriaco; Orazio Nicolotti
Affiliations1. Department of Biosciences, Biotechnology and Environment, University of Bari Aldo Moro, Bari, Italy; 2. Department of Pharmacy-Pharmaceutical Sciences, University of Bari Aldo Moro, Bari, Italy; 3. Department of Chemistry, University of Bari Aldo Moro, Bari, Italy
ScrambleBench: a workflow for comparative assessment of structure-based de novo generative models
AuthorsVeincent Yap; Pan Xu; Frankie S. Mak; Klement Foo; Congbao Kang; Padmanabhan Anbazhagan; Weijun Xu
Affiliations1. Experimental Drug Development Centre, Agency for Science, Technology and Research (A*STAR), Singapore, Singapore
Multimodal feature fusion for molecular property classification
AuthorsJing Liu; Li Xue; Yin Wang; Qiaorong Wu; Wenwei Tao; Yiwei Wang; Jianming Wu; Jiesi Luo
Affiliations1. Institute of Cardiovascular Medicine Research, Southwest Medical University, Luzhou, China; 2. School of Public Health, Southwest Medical University, Luzhou, China; 3. Basic Medical Science, Southwest Medical University, Luzhou, China
P2MAT: A machine learning (ML) driven software for Property Prediction of MATerial
AuthorsMethun Kamruzzaman; Alexander Landera; Nalini Menon; Mark D. Allendorf; Kunal Poorey
Affiliations1. (Former) Applied Biosciences and Engineering, Sandia National Laboratories, Livermore, USA; 2. Department of Computer Science and Data Science, Meharry Medical College, Nashville, USA; 3. Applied Biosciences and Engineering, Sandia National Laboratories, Livermore, USA; 4. Material Characterization and Performance, Sandia National Laboratories, Livermore, USA; 5. (Former) Materials Research, Sandia National Laboratories, Livermore, USA; 6. Honorary Sr. Visiting Scholar, Washington University in St. Louis, St. Louis, USA; 7. Material Lifecycle management, Sandia National Laboratories, Livermore, USA
Computational design of low-volatility lubricants for space using interpretable machine learning
AuthorsDaniel Miliate; Ashlie Martini
Affiliations1. Department of Mechanical and Aerospace Engineering, University of California Merced, Merced, USA
OpenStats: how to combine statistics and research data management (RDM) to leverage efficient scientific data analysis by guided statistics
AuthorsKonrad Krämer; Pierre Tremouilhac; Fabian Mauz; Christoph Grathwol; Nicole Jung; Stefan Bräse
Affiliations1. Institute of Biological and Chemical Systems, Functional Molecular Systems (IBCS), Karlsruhe Institute of Technology, Karlsruhe, Germany; 2. Department of Bioorganic Chemistry, Leibniz Institute of Plant Biochemistry (IPB), Halle (Saale), Germany; 3. Karlsruhe Nano Micro Facility (KNMFi), Karlsruhe Institute of Technology, Karlsruhe, Germany; 4. Institute of Organic Chemistry, Karlsruhe Institute of Technology, Karlsruhe, Germany
Unified heterogeneity-aware benchmark of drug synergy prediction: a cross-study analysis of traditional machine learning and graph deep learning models
AuthorsYingjuan Cheng; Qing Ye; Linlong Jiang; Yu Kang; Chang-Yu Hsieh; Tingjun Hou
Affiliations1. College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China; 2. Zhejiang Provincial Key Laboratory for Intelligent Drug Discovery and Development, Jinhua, China
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