AI & Computational Facilities
GPU-accelerated computing and high-performance cluster infrastructure for AI-driven drug discovery, molecular modeling, and large-scale data analysis
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The laboratory is equipped with NVIDIA RTX A6000 GPUs, built on the NVIDIA Ampere architecture. These professional-grade GPUs deliver the compute performance required for AI model training, molecular dynamics simulations, and GPU-accelerated cheminformatics workflows that support the lab’s drug discovery pipeline.
Core Capabilities
* 48 GB GDDR6 GPU Memory
* 10,752 CUDA Cores
* 336 Third-Generation Tensor Cores
* 84 Second-Generation RT Cores
* 38.7 TFLOPS Single-Precision Performance
* 309.7 TFLOPS Tensor Performance
* NVLink Support — Connect Two GPUs for
96 GB Combined Memory
NVLink Scalability: Third-generation NVLink technology enables two RTX A6000 GPUs to be connected with up to 112.5 GB/s bidirectional bandwidth, providing 96 GB of combined GPU memory for tackling the largest AI training and molecular modeling workloads.
TAMU West Campus Data Center Cluster
In addition to local GPU workstations, the laboratory has access to a high-performance computing cluster housed at the Texas A&M University West Campus Data Center. This shared infrastructure provides scalable compute resources for large-scale AI training, virtual screening campaigns, and computationally intensive molecular simulations that exceed the capacity of individual workstations.
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Texas A&M provides access to High Performance Research Computing (HPRC) resources for computationally intensive research through an allocation-based system. Eligible researchers can apply for access based on their computational requirements. Texas A&M is also expanding its HPC capabilities through VISION, a new supercomputer designed to support large-scale AI, machine learning, and scientific computing workloads.