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MatterSim expands materials discovery with faster simulation and a new multi-task model

Microsoft Research·Brenda Potts·20 days ago
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At a glance Experimental validation : Using high-throughput screening with MatterSim-v1, we previously identified tetragonal tantalum phosphorus (TaP) as a potential high-performance thermal conductor. Now we have experimentally synthesized it and measured its thermal conductivity (152 W/m/K) to be close to the thermal conductivity of silicon. Faster simulation : We have accelerated MatterSim-v1 model inference by 3-5x and integrated it with the LAMMPS software package, enabling large-scale simulations across multiple GPUs. New model release : We are introducing MatterSim-MT, a multi-task foundation model for in silico materials characterization that enables the simulation of complex, multi-property phenomena beyond what potential energy surfaces alone can capture. Materials design underpins a wide range of technological advances, from nanoelectronics to semiconductor design and energy storage. Yet development cycles for novel materials remain slow and costly.…

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