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Published 20 hours ago • verified publisher icon qiskit-community

Predicting ground state with novel quantum descriptor of molecules using QML

Open justids opened this issue 3 years ago • 15 comments

Abstract

Let's predict ground state energy with novel quantum descriptor!

Description

Ground state energy of molecules have been predicted using classical NN. To feed the NN information about molecules should be preprocessed properly. Lot of classical preprocessing techniques used such as ACSF, SOAP, However these descriptors are for classical settings, not accurate with large molecule and have fundamental limit(high lower bound). With quantum computer we expect something better. We aim to find better "quantum" descriptor that can outperform classical settings assuming that both case possesses same amount of information. Specifically, we aim to beat the 2nd generation NN potentials.

Members

  • @githubhandle
  • @githubhandle - Slack: @slackhandle email: [email protected]
  • @justids
  • @GoByeongseon
  • @double-S
  • @Treeboy2762
  • @expo1221
  • @Jaehoon-zx
  • @GyeonghunKim --mentor
  • @obliviateandsurrender --mentor

Deliverable

Four Generations of High-Dimensional Neural Network Potentials, https://pubs.acs.org/doi/abs/10.1021/acs.chemrev.0c00868

GitHub repo

justids avatar Feb 07 '22 09:02 justids

I want to be a mentor in this project!

GyeonghunKim avatar Feb 07 '22 09:02 GyeonghunKim

I want to join, but do I need a major-level background in Chemistry / Materials science?

Treeboy2762 avatar Feb 08 '22 03:02 Treeboy2762

I can mentor this project as well!

obliviateandsurrender avatar Feb 08 '22 06:02 obliviateandsurrender

I want to join!

expo1221 avatar Feb 08 '22 07:02 expo1221

i want to join this project!

GoByeongseon avatar Feb 08 '22 07:02 GoByeongseon

I want to join!

double-S avatar Feb 08 '22 07:02 double-S

I want to join, but do I need a major-level background in Chemistry / Materials science?

Thanks for joining out teams! ^_^

justids avatar Feb 08 '22 08:02 justids

I can mentor this project as well!

Thank you for being our mentor

justids avatar Feb 08 '22 08:02 justids

I want to join!

Could you DM me at the SLACK?

justids avatar Feb 08 '22 08:02 justids

I can't find you as 'justids' at SLACK. How can I find you?? I am Seungwon Jung in Slack.

expo1221 avatar Feb 08 '22 08:02 expo1221

I want to join!

Could you DM me at the SLACK?

I can't find you as 'justids' at SLACK. How can I find you?? I am Seungwon Jung in Slack.

expo1221 avatar Feb 08 '22 09:02 expo1221

@expo1221 was this resolved? @justids were you able to connect?

I want to join!

Could you DM me at the SLACK?

I can't find you as 'justids' at SLACK. How can I find you?? I am Seungwon Jung in Slack.

starktech23 avatar Feb 08 '22 10:02 starktech23

@justids Can you give me a DM?? I can't find you.

expo1221 avatar Feb 08 '22 11:02 expo1221

Hello, I am interested in this project! Can I join?

Jaehoon-zx avatar Feb 08 '22 11:02 Jaehoon-zx

@justids Can you give me a DM?? I can't find you.

I have send you a DM My name is Son Youngoh

justids avatar Feb 08 '22 11:02 justids