Simulation– tag –
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Tohoku University Proposes New AI-Integrated Autonomous Framework for Polymer Materials Discovery
EurekAlert! (Advanced Institute for Materials Research (AIMR), Tohoku University) Japan Overview A research team at Tohoku University has proposed a novel framework integrating AI and autonomous laboratories to overcome key bottlenecks i... -
GRACE-OFF Achieves High-Precision Machine-Learned Interatomic Potentials for Organic Liquids via GRACE Architecture
Journal of Chemical Theory and Computation | ACS Publications USA Overview This study introduces GRACE-OFF, a machine-learned interatomic potential (MLIP) built on the Graph Atomic Cluster Expansion (GRACE) neural network architecture, d... -
LAMMPS Integrates DeePMD-kit, NequIP for Quantum-Accurate ML Potentials, Enhancing Molecular Dynamics Simulations
LAMMPS Molecular Dynamics Simulator USA Overview LAMMPS, a widely used open-source molecular dynamics simulator, now supports cross-code frameworks and interoperability tools for machine learning interatomic potentials (MLPs), including ... -
Predictive First-Principles Simulations and AI Accelerate Co-Design of Next-Gen Energy-Efficient AI Hardware
Applied Physics Letters | AIP Publishing USA Overview Predictive first-principles simulations are playing a crucial role in the co-design of next-generation energy-efficient AI system hardware. Machine learning-based material representat... -
ORNL Develops AI-Guided Autonomous System for Inverse Design of Functional Materials from Single Molecules
Facebook (Oak Ridge National Laboratory) USA Overview Researchers at Oak Ridge National Laboratory (ORNL) have developed an AI-guided system that autonomously arranges individual molecules to construct functional materials. This system a... -
LLM Agents Unleash Autonomous Materials Discovery and Design
Unknown International Overview Large language model (LLM)-powered agents are now autonomously executing complex scientific workflows in computational materials science, significantly enhancing research efficiency and reliability. These a... -
AI Revolutionizes Lithium-Ion Battery Electrolyte Discovery with Data-Driven Predictions and Autonomous Experimentation
Energy & Environmental Science International Overview This review highlights artificial intelligence's transformative role in lithium-ion battery electrolyte research, enabling accelerated discovery through data-driven predictions, mecha... -
Moldex3D Compression Molding Simulation Achieves Semiconductor Package Defect Prediction and Quality Enhancement
Rheologist gaze & solutions (Moldex3D) Taiwan Overview Moldex3D provides CAE simulation tools for compression molding processes in advanced semiconductor packaging, enabling precise simulation of how encapsulating materials like epoxy mo... -
Texas A&M Receives $24.9M Grant for Autonomous Robotic Metallurgist Materials Innovation Platform (ARM-MIP): Robots and AI to Test, Analyze New Alloys 24/7
Facebook (Texas A&M University) USA Overview Texas A&M University secured a $24.9 million grant to establish the Autonomous Robotic Metallurgist Materials Innovation Platform (ARM-MIP), an autonomous metal discovery lab. This state-o... -
LLNL Optimizes Photoelectrochemical Devices via Hybrid DFT Simulations and AI, Diagnosing Point Defect Effects, Doping, and Alloying for Performance Enhancement
Lawrence Livermore National Laboratory (LLNL) USA Overview Lawrence Livermore National Laboratory (LLNL) has significantly advanced photoelectrochemical (PEC) device optimization by integrating advanced hybrid density functional theory (...
