De Novo Molecule Generation Using AI Transformer Models in Cheminformatics
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Tuesday, August 9, 2022 | 10:00am - 11:00am PT / 7:00pm - 8:00pm CEST
MegaMolBART is a large transformer natural language processing AI model developed by AstraZeneca and NVIDIA that is trained on SMILES (Simplified Molecular-Input Line-Entry System), the chemistry text representation of a molecular formula. MegaMolBART is capable of training large chemical language models with 1 billion or more parameters using NVIDIA’s Nemo Megatron framework. It includes scripts for accelerated data pre-processing and training that implements model parallelism.
It includes scripts for accelerated data pre-processing and training that implements model parallelism. MegaMolBART achieves 98.7% novel molecule generation meaning that 99 out of 100 molecules generated are valid and have never been seen before. That's 100X more chemical space that's being explored relative to the databases. MegaMolBART is part of NVIDIA Clara discovery which is a collection of SOTA AI frameworks, GPU-optimized applications and pretrained models for accelerated computational drug discovery.
Join this webinar to learn how to get started on MegaMolBART with Amazon Web Services (AWS) or NVIDIA NGC for applications across drug discovery, including:
- Reaction prediction
- Molecular optimization
- De novo molecular generation
Join this webinar to learn how to get started on MegaMolBART with Amazon Web Services (AWS) or NVIDIA NGC for applications across drug discovery, including:
- New Jetson features like the Python GPIO library
- The anatomy of a typical AI project using Jetson Nano
- How to train a neural network for a custom task, like avoiding collisions with JetBot
- How to easily perform real-time object detection with Jetson Nano
- How to move beyond JetBot and create your own project
Join us after the presentation for a live Q&A session.
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DGX Station Whitepaper
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Dive deeper into the DGX Station and learn more about the architecture, NVLink, frameworks, tools and more.
DGX Station Whitepaper
Dive deeper into the DGX Station and learn more about the architecture, NVLink, frameworks, tools and more.
Dive deeper into the DGX Station and learn more about the architecture, NVLink, frameworks, tools and more.
DGX Station Whitepaper
Dive deeper into the DGX Station and learn more about the architecture, NVLink, frameworks, tools and more.
Dive deeper into the DGX Station and learn more about the architecture, NVLink, frameworks, tools and more.
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Vanessa Braunstein
Product Marketing Manager, NVIDIA
Vanessa Braunstein leads healthcare and life science product marketing at NVIDIA for our Clara products in drug discovery, genomics, medical imaging, medical devices, NLP, and smart hospitals. Previously, she was in product development, business development and marketing for radiology, genomics, pharmaceutical, chemistry, and bioinformatics companies using AI. She studied molecular and cell biology, public health, and business at UC Berkeley and UCLA.
Product Marketing Manager, NVIDIA
Vanessa Braunstein leads healthcare and life science product marketing at NVIDIA for our Clara products in drug discovery, genomics, medical imaging, medical devices, NLP, and smart hospitals. Previously, she was in product development, business development and marketing for radiology, genomics, pharmaceutical, chemistry, and bioinformatics companies using AI. She studied molecular and cell biology, public health, and business at UC Berkeley and UCLA.
Doruk Ozturk
Container Specialist Solutions Architect at Amazon Web Services
Doruk Ozturk is a Container Specialist Solutions Architect at Amazon Web Services. He specializes on Health Care and Life Sciences verticals. He helps customers to use and adapt AWS container services. Before AWS, Doruk was a Tech Lead at Bayer Crop Science helping other developers automate their deployments, enforcing best software practices and guiding the technical decisions for a team of 15 engineers. He also worked for an open-source company called Kitware, mostly developing software solutions for DOE, DOD and NASA. Doruk’s professional interests include Devops, Gitops, Kubernetes, ECS, Fargate and scaling software.
Container Specialist Solutions Architect at Amazon Web Services
Doruk Ozturk is a Container Specialist Solutions Architect at Amazon Web Services. He specializes on Health Care and Life Sciences verticals. He helps customers to use and adapt AWS container services. Before AWS, Doruk was a Tech Lead at Bayer Crop Science helping other developers automate their deployments, enforcing best software practices and guiding the technical decisions for a team of 15 engineers. He also worked for an open-source company called Kitware, mostly developing software solutions for DOE, DOD and NASA. Doruk’s professional interests include Devops, Gitops, Kubernetes, ECS, Fargate and scaling software.
Neel Patel
Drug Discovery Scientist, NVIDIA
Neel Patel is a drug discovery scientist focusing on cheminformatics and computational structural biology. Before joining NVIDIA, Dr. Patel was a computational chemist at Takeda Pharmaceuticals. He holds a Ph.D. from the University of Southern California, USA.
Drug Discovery Scientist, NVIDIA
Neel Patel is a drug discovery scientist focusing on cheminformatics and computational structural biology. Before joining NVIDIA, Dr. Patel was a computational chemist at Takeda Pharmaceuticals. He holds a Ph.D. from the University of Southern California, USA.
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Date & Time: Wednesday, April 22, 2018