JCIM & JCTC Journals

📢 Check the new Volume 66 Issue 12 of #JCIM pubs.acs.org/toc/jcisd8/66/…

Pushing the Limits of One-Dimensional NMR Spectroscopy for Automated Structure Elucidation Using Artificial Intelligence pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue12 #MachineLearning #DeepLearning

Discovering CO2–Reactive Carbanions via Property-Guided Generative AI pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue12 #MachineLearning #DeepLearning

Unifying pKaand Protonation Prediction with Sequence-Based Deep Learning pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue12 #MachineLearning #DeepLearning

Beyond Molecular Structures: Investigating Demographic Factors in Drug-Induced Cardiotoxicity Prediction Models pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue12 #MachineLearning #DeepLearning

CM-MTL-DTI: Drug-Target Interaction Prediction via Cross-Modal Alignment and Multi-Task Learning pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue12 #MachineLearning #DeepLearning

High-Efficiency Prediction of Surfactant Properties through Automated Hydrophilic–Hydrophobic Partitioning pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue12 #MachineLearning #DeepLearning

Librarian of Alexandria: A Modular Chemical Data Extraction Pipeline to Compare LLM Performance pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue12 #MachineLearning #DeepLearning

Generative Artificial Intelligence Optimization of Albumin Binders: Coumarin and Fatty Acid Derivatives pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue12 #MachineLearning #DeepLearning

pKaPredicting Models Trained with a Tautomer-Compatible Graph Dataset with Quantum Chemical Features pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue12 #MachineLearning #DeepLearning

HQMol: Hierarchical Fusion and Query-Guided Alignment for Molecular Graph-Language Modeling pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue12 #MachineLearning #DeepLearning

Generation of Molecules Near the Applicability Domain Boundaries of Property Prediction Models pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue12 #MachineLearning #DeepLearning

MPMFMol: Multitask Self-Supervised Pretraining with Multimodal Fine-Tuning for Molecular Property Prediction pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue12 #MachineLearning #DeepLearning

Overrepresentation Bias Leads to Performance Overestimation in Blood–Brain Barrier Permeability Prediction Models: Characterization and Mitigation pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue12 #MachineLearning #DeepLearning

BioTD: An Online Database of Biotoxins pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue12 #ApplicationNote

KBKit: A Python Toolkit for Kirkwood–Buff Theory from Molecular Dynamics pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue12 #ApplicationNote

KNexPHENIX: A PHENIX-Based Workflow for Improving Cryo-EM and Crystallographic Structural Models pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue12 #ApplicationNote

Mapping the Molecular Universe: Exploring Chemical Compound Space by Multiscale High-Throughput Screening and Machine Learning pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue12 #Editorial

Precision-Guarded Graph–Text Alignment for Universal Chemical Understanding pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue11 #Bioinformatics

STE-DC2I Uncovers Driver Genes in Colorectal Cancer Subtypes Using Symbolic Trajectory-Embedded Dark Causal Inference pubs.acs.org/doi/10.1021/ac… #JCIM Vol66 Issue11 #Bioinformatics