Can Neural Networks Learn Atomic Stick–Slip Friction? #machinelearning #compchem

Data-Guided Design of Double-Atom Catalysts for Enhanced Electrocatalytic Performance #machinelearning #compchem

MAMSI: Integration of Multiassay Liquid Chromatography–Mass Spectrometry Metabolomics Data Using Multiview Machine Learning #machinelearning #compchem

Reinforcement Learning-Based Nonlinear Model Predictive Controller for a Jacketed Reactor: A Machine Learning Concept Validation Using Jetson Orin #machinelearning #compchem

Stacking Ensemble Neural Network for Chemical Safety Assessment: A Case Study of Thyroid Peroxidase and Natural Product Screening #machinelearning #compchem

Machine-Learning-Assisted Molecular Design of Innovative Polymers #machinelearning #compchem

Generative Deep Learning for de Novo Drug Design─A Chemical Space Odyssey #machinelearning #compchem

Discovering Molecular Insights in Organic Optoelectronics with Knowledge-Informed Interpretable Deep Learning #machinelearning #compchem

A predictive framework for liquid electrolytes takes root with BAMBOO #machinelearning #compchem

Structural modification strategies for ferritin nanoparticles and their applications in biomedicine: A Narrative Review #machinelearning #compchem

EGFRAP: A Predictive Machine Learning Model for Assessing Small Molecule Activity Against the Epidermal Growth Factor Receptor #machinelearning #compchem

Perspective on Theoretical Modeling of Soft Molecular Machines and Devices: A Fusion of Data‐Driven Approaches with Traditional Computational Chemistry Algorithms #machinelearning #compchem

A Generalizable Machine Learning Framework for Identifying Sustainable Multi-Ion Garnet Electrolytes #machinelearning #compchem

Structural and Transport Properties of LiTFSI/G3 Electrolyte with Machine-Learned Molecular Dynamics #machinelearning #compchem

System and Machine Learning-Guided Materials Design for High-Pressure Hydrogen Compression #machinelearning #compchem

Machine Learning with Physically Inspired Descriptors to Predict Solvation Free Energies of Neutral and Ionic Solutes in Aqueous and Nonaqueous Solvents #machinelearning #compchem

Kinetics and Product Branching in Dihydrogen Activation by Gaseous Manganese Monoxide Cations #machinelearning #compchem

Event-Driven Taxonomy (EDT) Screening: Leveraging Effect-Based Spectral Libraries to Accelerate Semiquantitative Nontarget Analysis of AhR Agonists in Sediment in the Era of Big Data #machinelearning #compchem

Learning Accurate and Transferable Force Fields for Physical Property Predictions of Organic Liquids #machinelearning #compchem

Optical Resolution of the Morphological Change of Single Nanoparticles at Native Conditions: A Nonsuper-Resolution Approach #machinelearning #compchem