From 7025ca63b4761386cdc72c2e6d5f06d9656ae809 Mon Sep 17 00:00:00 2001 From: Kiran Vaddi <48496966+kiranvad@users.noreply.github.com> Date: Thu, 25 May 2023 09:59:03 -0700 Subject: [PATCH 1/2] Add examples of SDL and software tools based on functional data analysis framework --- readme.md | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/readme.md b/readme.md index 4418f86..f644eb2 100644 --- a/readme.md +++ b/readme.md @@ -68,6 +68,7 @@ Examples of SDLs which are used primarily in academic research settings. #### 2022 - [A Self-Driving Laboratory Designed to Accelerate the Discovery of Adhesive Materials](https://doi.org/10.1039/D2DD00029F). Rooney, M. B.; MacLeod, B. P.; Oldford, R.; Thompson, Z. J.; White, K. L.; Tungjunyatham, J.; Stankiewicz, B. J.; Berlinguette, C. P. *Digital Discovery* 2022, 10.1039.D2DD00029F. +- [Autonomous retrosynthesis of gold nanoparticles via spectral shape matching](https://doi.org/10.1039/D2DD00025C). Vaddi, Kiran; Huat Thart Chiang; and Lilo D. Pozzo. *Digital Discovery* 2022, 10.1039/D2DD00025C. #### 2021 - [Autonomous Materials Synthesis via Hierarchical Active Learning of Nonequilibrium Phase Diagrams](https://doi.org/10.1126/sciadv.abg4930). Ament, S.; Amsler, M.; Sutherland, D. R.; Chang, M.-C.; Guevarra, D.; Connolly, A. B.; Gregoire, J. M.; Thompson, M. O.; Gomes, C. P.; van Dover, R. B. *Sci. Adv.* 2021, 7 (51), eabg4930. @@ -172,6 +173,9 @@ Open-source and proprietary optimization software for iteratively suggesting nex - [Golem](https://github.com/aspuru-guzik-group/golem) is an algorithm that helps identify optimal solutions that are robust to input uncertainty (i.e., robust optimization). - [Phoenics](https://github.com/aspuru-guzik-group/phoenics) is a linear-scaling Bayesian optimization algorithm with support for batch and periodic parameter optimization. - [BoFire](https://github.com/experimental-design/bofire) is a **B**ayesian **O**ptimization **F**ramework **I**ntended for **R**eal **E**xperiments (under development) with support for advanced optimization tasks such as mixed variables, multiple objectives, and generic constraints. +- Functional Data Analysis + - [Amplitude-Phase-Distance](https://github.com/kiranvad/Amplitude-Phase-Distance) is a Riemannian differential geometry toolbox to compute a `shape' distance between electromagnetic spectra, scattering, or diffraction profiles. + - [autophasemap](https://github.com/pozzo-research-group/papers/tree/main/autophasemap) is a clustering and phase mapping toolbox using the amplitude phase distance for autonomous construction of phasemaps from spectra-like data. #### Proprietary - [ChemOS](https://chemos.io/) From 4a2522d255c7a6a1a40b92b7f952b5dcabd10f9a Mon Sep 17 00:00:00 2001 From: Kiran Vaddi <48496966+kiranvad@users.noreply.github.com> Date: Thu, 25 May 2023 10:06:07 -0700 Subject: [PATCH 2/2] Move FDA software tools to other section The FDA software tools are the best fit in the 'other' optimization section as they themselves are not optimization algorithms but a part of it. --- readme.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/readme.md b/readme.md index f644eb2..c882fa4 100644 --- a/readme.md +++ b/readme.md @@ -173,9 +173,6 @@ Open-source and proprietary optimization software for iteratively suggesting nex - [Golem](https://github.com/aspuru-guzik-group/golem) is an algorithm that helps identify optimal solutions that are robust to input uncertainty (i.e., robust optimization). - [Phoenics](https://github.com/aspuru-guzik-group/phoenics) is a linear-scaling Bayesian optimization algorithm with support for batch and periodic parameter optimization. - [BoFire](https://github.com/experimental-design/bofire) is a **B**ayesian **O**ptimization **F**ramework **I**ntended for **R**eal **E**xperiments (under development) with support for advanced optimization tasks such as mixed variables, multiple objectives, and generic constraints. -- Functional Data Analysis - - [Amplitude-Phase-Distance](https://github.com/kiranvad/Amplitude-Phase-Distance) is a Riemannian differential geometry toolbox to compute a `shape' distance between electromagnetic spectra, scattering, or diffraction profiles. - - [autophasemap](https://github.com/pozzo-research-group/papers/tree/main/autophasemap) is a clustering and phase mapping toolbox using the amplitude phase distance for autonomous construction of phasemaps from spectra-like data. #### Proprietary - [ChemOS](https://chemos.io/) @@ -183,6 +180,9 @@ Open-source and proprietary optimization software for iteratively suggesting nex ### Other - [Olympus](https://github.com/aspuru-guzik-group/olympus) is a benchmarking framework based primarily on data collected from experimental self-driving lab setups. +- Functional Data Analysis + - [Amplitude-Phase-Distance](https://github.com/kiranvad/Amplitude-Phase-Distance) is a Riemannian differential geometry toolbox to compute a `shape' distance between electromagnetic spectra, scattering, or diffraction profiles. + - [autophasemap](https://github.com/pozzo-research-group/papers/tree/main/autophasemap) is a clustering and phase mapping toolbox using the amplitude phase distance for autonomous construction of phasemaps from spectra-like data. ## People WIP