GTC ON-DEMAND

 
SEARCH SESSIONS
SEARCH SESSIONS

Search All
 
Refine Results:
 
Year(s)

SOCIAL MEDIA

EMAIL SUBSCRIPTION

 
 

GTC ON-DEMAND

Presentation
Media
Abstract:
Generative Variational Autoencoders (VAE) in molecular discovery and new materials design have recently gained considerable attention in academia as well as industry (Gomez-Bombarelli, 2017). In this talk, we will present results from a combined Dow Chemical and NVIDIA development effort to implement a VAE for chemical discovery. We'll discuss challenges associated with applying deep learning to chemistry and highlight recently developed methods. Highlights from our presentation will include a discussion of methods to analyze and sample from an organized latent representation in a conditioned variational autoencoder, tips for training a complex architecture, distributed multi-node training using Horovod, and results showing the generation of molecular structure with associated property prediction.
Generative Variational Autoencoders (VAE) in molecular discovery and new materials design have recently gained considerable attention in academia as well as industry (Gomez-Bombarelli, 2017). In this talk, we will present results from a combined Dow Chemical and NVIDIA development effort to implement a VAE for chemical discovery. We'll discuss challenges associated with applying deep learning to chemistry and highlight recently developed methods. Highlights from our presentation will include a discussion of methods to analyze and sample from an organized latent representation in a conditioned variational autoencoder, tips for training a complex architecture, distributed multi-node training using Horovod, and results showing the generation of molecular structure with associated property prediction.  Back
 
Topics:
Computational Biology & Chemistry, Advanced AI Learning Techniques
Type:
Talk
Event:
GTC Silicon Valley
Year:
2019
Session ID:
S9417
Streaming:
Download:
Share:
 
 
Previous
  • Amazon Web Services
  • IBM
  • Cisco
  • Dell EMC
  • Hewlett Packard Enterprise
  • Inspur
  • Lenovo
  • SenseTime
  • Supermicro Computers
  • Synnex
  • Autodesk
  • HP
  • Linear Technology
  • MSI Computer Corp.
  • OPTIS
  • PNY
  • SK Hynix
  • vmware
  • Abaco Systems
  • Acceleware Ltd.
  • ASUSTeK COMPUTER INC
  • Cray Inc.
  • Exxact Corporation
  • Flanders - Belgium
  • Google Cloud
  • HTC VIVE
  • Liqid
  • MapD
  • Penguin Computing
  • SAP
  • Sugon
  • Twitter
Next