NVIDIA Clara™ Discovery is designed to support interdisciplinary workflows. It combines the power of accelerated computing, AI, and machine learning. NVIDIA Clara™ Discovery accelerates the entire drug development process to bring life-saving medicines to market on time.

MegaMolBART

MegaMoIBART, the training framework for large language models for the chemical domain, achieves molecule generation at AI supercomputing scale with high validity and uniqueness.
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NVIDIA NGC Katalog

APPLICATION OF KI AND HPC
IN DRUG RESEARCH

Clara Discovery consists of a collection of frameworks, applications, and AI models that enable GPU-accelerated drug discovery and support research in genomics, proteomics, microscopy, virtual screening, computational chemistry, visualization, clinical imaging, and natural language processing (NLP). View these tools in the NGC™ catalog, NVIDIA's hub for GPU-optimized software.
CPU vs. GPU Full-Stack-Beschleunigung

SUPPORT FOR DATA-DRIVEN RESEARCH AND DEVELOPMENT IN THE PHARMACEUTICAL INDUSTRY

Clara Discovery is designed to run on the NVIDIA DGX™ A100, the world's most advanced AI system with five petaFLOPS of performance. DGX A100 is designed specifically for all large accelerated compute workloads, providing researchers with the shortest time to solution and a unified, easy-to-deploy infrastructure to support the next generation of drug discovery.

NVIDIA DGX Systems

UNIVERSAL ARCHITECTURE FOR MEDICAL KI INSTRUMENTS

NVIDIA AGX Server
NVIDIA Clara AGX Developer Kit
The NVIDIA Clara AGX Developer Kit provides real-time AI and imaging for medical devices. Combining the efficient Jetson AGX Xavier Embedded ARM SoC, the powerful RTX 6000 GPU, and the 100 GbE connectivity of the ConnectX-6 SmartNIC with reference designs for AI ultrasound and endoscopy applications, Clara AGX provides an easy-to-use platform for developing a software-defined, AI-enabled medical device in real-time at the point of care.
NVIDIA Clara AGX Software
The NVIDIA Clara AGX SDK runs on the NVIDIA Clara AGX and Jetson platforms and provides developers with the ability to create end-to-end streaming workflows for medical imaging. It includes advanced examples for ultrasound video and endoscopy. An NVIDIA Developer Account is required to access the NVIDIA Clara AGX SDK.

Details

Clara AGX Hardware
clara AGX Xavier Developer Kit (SKU #): Includes NVIDIA RTX graphics processor and NVIDIA ConnectX-6 network cards
Essential components
Components
Function
NVIDIA RTX 6000
Discrete GPU
Xavier AGX 32 GB DRAM Module
CPU, GPU and I/O Processing
Mellanox ConnectX-6 Smart Interconnect
Xavier AGX 32 GB DRAM Module
250GB SSD
Removable Storage
Specifications
Components
Function
CPU
8-core Carmel ARM v8.2 64-bit CPU, 8MB L2 + 4MB L3
DRAM
32GB 256-bit LPDDR4x | 136.5GB/s
GPU
(RTX 6000)
4608-core Turing GPU with 576 Tensor Cores and 72 RT Cores
(AGX Xavier)
512-core Volta GPU with 64 Tensor Cores
GPU Memory
(RTX 6000)
24 GB GDDR6
GPU FP32 performance
(RTX 6000)
16.3 TFLOPS
Storage
(AGX Xavier)
32GB eMMC 5.1
(Removable SSD)
250 GB
Power
350 W
Encode
(AGX Xavier)
Up to 2x 1000MP/sec
(RTX 6000)
Up to 1000MP/sec
Decode
(AGX Xavier)
Up to 2x 1500MP/sec
(RTX 6000)
Up to 1500MP/sec
I/O
Components
Function
1 x PCIe Gen4 x8 128 Gbps
(RDMA to GPU)
1 x PCIe Gen4 x8 128 Gbps
(to AGX Xavier)
2 x USB 3.1 Gen 2
1 x USB 2.0
1 x 100 Gbps Ethernet QSFP
(To Mellanox)
1 x 10 Gbps Ethernet RJ45
(To Mellanox)
1 x 1 Gbps Ethernet RJ45
(to AGX Xavier)
1 x SD Card
1 x USB-C
Debug Interface
Video Input
HDMI In
CSI In
Video Output
HDMI Out (from AGX Xavier)
DP Out (from RTX 6000)
How to get it

The Clara AGX Developer Kit is available exclusively to members of the NVIDIA Clara Developer Partner Program. Register for the Developer Partner Program through the application and an NVIDIA sales representative will contact you to determine next steps. Users can only sign up with a corporate or university email address.

Get the Clara AGX Developer Kit
How to set it up
A host development PC


The development environment for Clara AGX requires a host development PC (not included with the Clara AGX Developer Kit).
How to develop them
Clara AGX SDK
The Clara AGX SDK runs on the Jetson platform and offers developers the ability to create end-to-end streaming workflows for medical imaging. It includes advanced examples for ultrasound video and endoscopy. An NVIDIA Developer Account is required to access the NVIDIA Clara AGX SDK.
SDK Features
  • NVIDIA RTX support - Docker and CUDA, TensorRT, dGPU activation.
  • NVIDIA Rivermax 100GbE Streaming - Rivermax transport protocol streams data over Ethernet directly into GPU GDDR DRAM with GPU Direct technology.
  • NVIDIA Clara Guardian Support - Develop AI applications to improve patient care and operational efficiency using everyday sensors such as cameras and microphones.
  • Windows device mode support - I/O driver enables Jetson AGX to operate in device mode on Windows 10 machines.
  • Endoscopy with NVIDIA DeepStream- Video in and inference for endoscopy and other video-based modalities
  • Sensor processing - support for serial camera interfaces
  • Reference application for AI endoscopy and ultrasound

ADDITIONAL DEVELOPMENT RESOURCES

Documentation
Installation of the Clara AGX software
with the SDK Manager
NGC Container Collection
What is NVIDIA Clara Discovery?

Clara Discovery is a collection of frameworks, applications, and AI models that enable GPU-accelerated computational drug discovery.

Drug development is an interdisciplinary endeavor. Clara Discovery can be used throughout the drug discovery process, combining accelerated computing, AI, and machine learning in genomics, proteomics, microscopy, virtual screening, computational chemistry, visualization, clinical imaging, and natural language processing.

What is included in this collection?

Clara Discovery is a growing collection of frameworks, applications and models that enable GPU-accelerated computational drug discovery. In particular, Clara Discovery supports genomics workflows with Clara Parabricks, cryoEM pipelines with Relion, virtual screening with Autodock, protein structure prediction with MELD, various third-party molecular simulation applications, pre-trained models and training frameworks from Clara Imaging, and Clara NLP with BioMegatron, pre-trained models from BioBert, and the NeMo training framework.

Genomics

Clara Parabricks is a computational framework that supports genomic applications from DNA to RNA. It leverages NVIDIA's CUDA, HPC, AI, and data analytics stacks to build GPU-accelerated libraries, pipelines, and reference application workflows for primary, secondary, and tertiary analyses. Clara Parabricks is a complete portfolio of off-the-shelf solutions coupled with a toolkit to support the development of new applications that meet the needs of genomics labs.

Imaging

Clara Imaging is a domain-optimized application framework for developers that includes a TensorFlow-based training framework with state-of-the-art pre-trained models to kick-start AI development using techniques such as Transfer Learning, Federated Learning, and AutoML. To enable faster creation of AI-enabled data, Clara Train includes APIs for AI-powered annotations that make any medical viewer AI-enabled.

NLP

Clara NLP is a collection of SOTA biomedical pre-trained language models and highly optimized pipelines for training NLP models on biomedical and clinical texts. With NeMo and BioMegatron, researchers and data scientists can build even more powerful NLP models on the large corpus of text data available to them.

Protein structure

Relion RELION (REgularized LIkelihood OptimizatioN) implements an empirical Bayesian approach to electron cryo-microscopy (cryo-EM) analysis. In particular, it provides methods for refining single or multiple 3D reconstructions as well as 2D class averages. RELION is an important tool for the study of living cells.

MELD is a molecular simulation framework for determining protein structures by combining semi-reliable data with atomistic physical models through Bayesian inference.

Chemical Informatics

Cheminformatics is a demonstration of real-time exploration and analysis of a database of chemical compounds. Molecules are grouped based on chemical similarity and visualized in an interactive display. Users can explore regions of interest in chemical space in real time, generate molecules, and see the corresponding chemical structures and physical properties.

MegaMolBART is a seq2seq transformer model that understands chemistry and can be used for a variety of cheminformatics applications in drug discovery. The embeddings of its encoder can be used as features for predictive models. Alternatively, the encoder and decoder can be used together to generate new molecules by scanning the latent space of the model. MegaMolBART can be used in the real-time explorer or via the gRPC service.

Virtual Screening

Autodock is a growing collection of computational docking and virtual screening methods used in structure-based drug discovery and the study of fundamental mechanisms of biomolecular structure and function.

Molecular simulation

GROMACSis a molecular dynamics application for atomistic simulation. GROMACS is designed for the simulation of biomolecular systems such as proteins, lipids and nucleic acids. A variety of methods are supported.

NAMD is a parallel molecular dynamics code for high performance simulation of large biomolecular systems. NAMD uses the popular molecular graphics program VMD for simulation setup and trajectory analysis, but is also compatible with AMBER, CHARMM, and X-PLOR.

Tinker-HP is a CPU- and GPU-based massively parallel MPI package for long polarizable molecular dynamics simulations and polarizable QM/MM.

VMD is designed for modeling, visualization and analysis of biomolecular systems such as proteins, nucleic acids, lipid membranes, carbohydrate structures, etc. VMD provides a variety of graphical representations for visualization and coloring of molecular structures, as well as a powerful scripting language for post-processing and automation of visualization tasks.

Hardware requirements

Clara supports CUDA Compute Capability 6.0 and higher. This corresponds to GPUs of the Pascal, Volta, Turing and Ampere families.

Clara Train recommends NGC-compatible systems with NVIDIA Tesla V100 GPUs or NVIDIA Tesla T4 GPUs.

Driver requirements

Clara is based on NVIDIA CUDA 10.1.243, which requires NVIDIA driver version 418.xx. However, if you are working with Tesla (e.g. T4 or another Tesla card), you can use NVIDIA driver version 384.111+ or 410. You can also use driver version 396 for Tesla T4.

License

The end user license agreement is included with the product. The licenses are also included in the zip file of the model application. By dragging and using the Clara Train SDK container and downloading models, you accept the terms of these licenses.

A FLEXIBLE CLOUD INFRASTRUCTURE FOR YOUR VIRTUAL DATA CENTER

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