2020 11-26 amd-elham

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This document compares the accuracy of MMFF and UFF forcefield models to DFT calculations for predicting molecular properties. For 100 molecules, UFF had a much better correlation (R2 of 0.777) to DFT than MMFF (R2 of 0.176). For 400 molecules, UFF again had a better correlation (R2 of 0.738) than MMFF (R2 of 0.006). For 1000 molecules and 3000 molecules, MMFF had a better correlation than UFF, with R2 values of 0.769 and 0.735 for MMFF compared to 0.647 and 0.213 for UFF.

DFT - MMFF
Elham Nour Ghassemi
2020. 11. 26
1

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for 100 molecules :
R2 MMFF: 0.176
R2 UFF : 0.777
MMFF, UFF, DFT

/12
4
R2 MMFF : 0.006202285642403993
R2 UFF : 0.7380028374425176
400 molecules

/12
5
MAE (UFF): 38.24950534212254
RMSE (UFF); 48.89811762129419
r2 (UFF) : 0.7380028374425175
MAE (MMFF) 74.68885156421653
RMSE (MMFF) 95.23417933921903
r2 (MMFF): 0.006202285642403882
MAE (n-DFT) 74.57908703603549
RMSE (n-DFT) 95.53089508326548
r2 (n-DFT): 0.0

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6
R2_mmff = 0.769296714406644
R2_uff = 0.6467336487002318
1000 molecules

/12
7
MAE (UFF): 594.487979835753
RMSE (UFF); 851.6059731129852
r2 (UFF) : 0.213231093288326
MAE (MMFF) 376.2956362764841
RMSE (MMFF) 494.49022937647857
r2 (MMFF): 0.7347317819629726
MAE (n-DFT) 714.4958604479277
RMSE (n-DFT) 960.0969826392999
r2 (n-DFT): 0.0
3000 molecules

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2021 03-12-reddb-presentation-1 3

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2020 11-12 amd-elham

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Alireza Esmikhani

The document discusses various AI tools from OpenAI like GPT-3 and DALL-E 2, as well as ChatGPT. It explores how search engines are using AI and things to consider around AI-generated content. Potential SEO uses of ChatGPT are also presented, such as generating content at scale, conducting topic research, and automating basic coding tasks. The document encourages further reading on using ChatGPT for SEO purposes.

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DevGAMM Conference

Has your project been caught in a storm of deadlines, clashing requirements, and the need to change course halfway through? If yes, then check out how the administration team navigated through all of this, relocating 160 people from 3 countries and opening 2 offices during the most turbulent time in the last 20 years. Belka Games’ Chief Administrative Officer, Katerina Rudko, will share universal approaches and life hacks that can help your project survive unstable periods when there seem to be too many tasks and a lack of time and people.

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12 Ways to Increase Your Influence at Work

ChatGPT webinar slides

More than Just Lines on a Map: Best Practices for U.S Bike Routes

Ride the Storm: Navigating Through Unstable Periods / Katerina Rudko (Belka G...