Simulation– tag –
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SpinQ Launches Gate-Model Quantum Computing Platform to Enhance Quantum Simulation, Accelerating Materials Science and Drug Discovery
SpinQ China Overview SpinQ has unveiled a gate-model quantum computing platform designed to enhance quantum simulation for chemistry and materials science. The platform emphasizes its ability to more accurately model molecules and conden... -
ACS Publications Reveals MACE-QEq Potential, Addressing MLIP Challenges in Long-Range Electrostatics and Charge Transfer, Boosting Accuracy for ZnO and Water Systems
Journal of Chemical Theory and Computation (ACS Publications) USA Overview This research augments the equivariant Multi-Atomic Cluster Expansion (MACE) potential with a charge equilibration (QEq) framework to address challenges in machin... -
Major Manufacturers Invest Billions in Quantum Computing to Accelerate Atomic-Level Materials R&D
Forbes USA Overview Leading manufacturers are aggressively adopting quantum computing for materials R&D, investing billions in atomic-level material simulations. Quantum computers offer a unique advantage in modeling complex atomic i... -
NVIDIA Unveils ALCHEMI NIM Microservices to Significantly Accelerate Chemistry and Materials Science Discoveries with New AI Software
NVIDIA News USA Overview NVIDIA has introduced new AI software, including ALCHEMI NIM microservices, poised to significantly accelerate scientific discovery in chemistry and materials. ALCHEMI specifically targets batched geometry relaxa... -
AI Model Accurately Locates Missing Hydrogen Atoms in Crystal Structures, Enhancing Materials Simulation Precision
Chemistry World (Royal Society of Chemistry) UK Overview Researchers have developed an AI model that accurately places missing hydrogen atoms within inorganic crystal structures, a long-standing challenge for traditional X-ray diffractio... -
Sustainable & Flexible Perovskite Memristor Achieves 8-Month Stability and 600+ Bending Cycles for Advanced Bio-Inspired AI
ACS Publications (ACS Applied Materials & Interfaces) International学術誌 Overview An international research team has developed a groundbreaking lead-free perovskite flexible memristor, fabricated via a low-temperature process (approx. 1... -
Purdue University Seeks Postdoctoral Researchers in Computational Materials Design and Materials Informatics, Bolstering DFT and MLIPs Research
ApplyKite USA Overview Purdue University has announced a postdoctoral researcher opening in computational materials design and materials informatics. This strategic hire targets researchers with strong expertise in atomistic simulation m... -
AtomGPT.org Launches Open-Access Agentic AI Platform ‘AGAPI-Agents’ to Accelerate Materials Design
The Journal of Physical Chemistry Letters USA Overview AtomGPT.org has launched 'AGAPI-Agents,' an open-access agentic AI platform integrating open-source Large Language Models (LLMs) with scientific tools and databases for accelerated m... -
MDPI Paper Develops Machine-Learned MTPs for Low-Cost, High-Accuracy Prediction of Heat Transport in AlGaN and Related Materials
MDPI Switzerland Overview A study published in MDPI reports the development of Machine-Learned Moment Tensor Potentials (MTPs) for simulating static and dynamic structural properties and heat transport in AlGaN and related materials. Tra... -
ResearchGate Paper: Unconstrained MLIPs Achieve Superior Accuracy and Speed with Large Datasets, Enhancing Static Simulations
ResearchGate (Machine Learning: Science and Technology) Unknown Overview A paper published via ResearchGate demonstrates that unconstrained Machine Learning Interatomic Potentials (MLIPs), when trained on sufficiently large datasets, can...
