The Ramprasad Research Group at Georgia Tech uses machine learning and high-throughput computations to screen the chemical space of polymers for materials with applications in energy storage. They have identified several high-performing polymer dielectrics with higher dielectric constants and energy densities than the current standard. The group is working to further improve materials by incorporating metals and exploring morphological complexity with the goal of autonomous polymer design.
Computational Discovery of Two-Dimensional Materials, Evaluation of Force-Fie...KAMAL CHOUDHARY
JARVIS (Joint Automated Repository for Various Integrated Simulations) is a repository designed to automate materials discovery using classical force-field, density functional theory, machine learning calculations and experiments.
The Force-field section of JARVIS (JARVIS-FF) consists of thousands of automated LAMMPS based force-field calculations on DFT geometries. Some of the properties included in JARVIS-FF are energetics, elastic constants, surface energies, defect formations energies and phonon frequencies of materials.
The Density functional theory section of JARVIS (JARVIS-DFT) consists of thousands of VASP based calculations for 3D-bulk, single layer (2D), nanowire (1D) and molecular (0D) systems. Most of the calculations are carried out with optB88vDW functional. JARVIS-DFT includes materials data such as: energetics, diffraction pattern, radial distribution function, band-structure, density of states, carrier effective mass, temperature and carrier concentration dependent thermoelectric properties, elastic constants and gamma-point phonons.
The Machine-learning section of JARVIS (JARVIS-ML) consists of machine learning prediction tools, trained on JARVIS-DFT data. Some of the ML-predictions focus on energetics, heat of formation, GGA/METAGGA bandgaps, bulk and shear modulus. The ML webpage is visible to NIST employees only right now, but will be available publicly soon.
Computational Database for 3D and 2D materials to accelerate discoveryKAMAL CHOUDHARY
The Density functional theory section of JARVIS (JARVIS-DFT) consists of thousands of VASP based calculations for 3D-bulk, single layer (2D), nanowire (1D) and molecular (0D) systems. Most of the calculations are carried out with optB88vDW functional. JARVIS-DFT includes materials data such as: energetics, diffraction pattern, radial distribution function, band-structure, density of states, carrier effective mass, temperature and carrier concentration dependent thermoelectric properties, elastic constants and gamma-point phonons.
Database of Topological Materials and Spin-orbit SpillageKAMAL CHOUDHARY
We present the results of a high-throughput, first principles search for topological materials based on identifying materials with band inversion induced by spin-orbit coupling. Out of the currently available 30000 materials in our database, we investigate more than 4507 non-magnetic materials having heavy atoms and low bandgaps. We compute the spillage between the spin-orbit and non-spin-orbit wave functions, resulting in more than 1699 high-spillage candidate materials. We demonstrate that in addition to Z2 topological insulators, this screening method successfully identifies many semimetals and topological crystalline insulators. Our approach is applicable to the investigation of disordered or distorted materials, because it is not based on symmetry considerations, and it can be extended to magnetic materials. After our first screening step, we use Wannier-interpolation to calculate the topological invariants and to search for band crossings in our candidate materials. We discuss some individual example materials, as well as trends throughout our dataset, that is available at JARVIS-DFT website: http://jarvis.nist.gov
Presentation on machine learning and materials science at Computing in Engineering Forum 2018, Machine Ground Interaction Consortium (MaGIC) 2018, Wisconsin, Madison, December 4, 2018
Machine Learning in Materials Science and Chemistry, USPTO, Nathan C. FreyNathan Frey, PhD
Machine learning and artificial intelligence have transformed our online experience, and for an increasing number of individuals, these fields are fundamentally changing the way we work. In this talk, I will discuss how machine learning is used in the physical sciences, particularly materials science and chemistry, and what transformative impacts we have seen or might expect to see in the future. This discussion will focus on the unique challenges (and opportunities) faced by materials and chemistry researchers applying machine learning in their work. I will present a brief introduction to machine learning for physical scientists and give examples related to synthesis, property prediction and engineering, and artificial intelligence that “reads” research articles. These examples will introduce some of the most prevalent and useful open-source software tools that drive modern machine learning applications. Two significant themes will be emphasized throughout: the careful evaluation of machine learning results and the central importance of data quality and quantity. Finally, I will provide some mundane, “human learned” speculation about the future of machine learning in physical science and recommended resources for further study.
Computational Discovery of Two-Dimensional Materials, Evaluation of Force-Fie...KAMAL CHOUDHARY
JARVIS (Joint Automated Repository for Various Integrated Simulations) is a repository designed to automate materials discovery using classical force-field, density functional theory, machine learning calculations and experiments.
The Force-field section of JARVIS (JARVIS-FF) consists of thousands of automated LAMMPS based force-field calculations on DFT geometries. Some of the properties included in JARVIS-FF are energetics, elastic constants, surface energies, defect formations energies and phonon frequencies of materials.
The Density functional theory section of JARVIS (JARVIS-DFT) consists of thousands of VASP based calculations for 3D-bulk, single layer (2D), nanowire (1D) and molecular (0D) systems. Most of the calculations are carried out with optB88vDW functional. JARVIS-DFT includes materials data such as: energetics, diffraction pattern, radial distribution function, band-structure, density of states, carrier effective mass, temperature and carrier concentration dependent thermoelectric properties, elastic constants and gamma-point phonons.
The Machine-learning section of JARVIS (JARVIS-ML) consists of machine learning prediction tools, trained on JARVIS-DFT data. Some of the ML-predictions focus on energetics, heat of formation, GGA/METAGGA bandgaps, bulk and shear modulus. The ML webpage is visible to NIST employees only right now, but will be available publicly soon.
Computational Database for 3D and 2D materials to accelerate discoveryKAMAL CHOUDHARY
The Density functional theory section of JARVIS (JARVIS-DFT) consists of thousands of VASP based calculations for 3D-bulk, single layer (2D), nanowire (1D) and molecular (0D) systems. Most of the calculations are carried out with optB88vDW functional. JARVIS-DFT includes materials data such as: energetics, diffraction pattern, radial distribution function, band-structure, density of states, carrier effective mass, temperature and carrier concentration dependent thermoelectric properties, elastic constants and gamma-point phonons.
Database of Topological Materials and Spin-orbit SpillageKAMAL CHOUDHARY
We present the results of a high-throughput, first principles search for topological materials based on identifying materials with band inversion induced by spin-orbit coupling. Out of the currently available 30000 materials in our database, we investigate more than 4507 non-magnetic materials having heavy atoms and low bandgaps. We compute the spillage between the spin-orbit and non-spin-orbit wave functions, resulting in more than 1699 high-spillage candidate materials. We demonstrate that in addition to Z2 topological insulators, this screening method successfully identifies many semimetals and topological crystalline insulators. Our approach is applicable to the investigation of disordered or distorted materials, because it is not based on symmetry considerations, and it can be extended to magnetic materials. After our first screening step, we use Wannier-interpolation to calculate the topological invariants and to search for band crossings in our candidate materials. We discuss some individual example materials, as well as trends throughout our dataset, that is available at JARVIS-DFT website: http://jarvis.nist.gov
Presentation on machine learning and materials science at Computing in Engineering Forum 2018, Machine Ground Interaction Consortium (MaGIC) 2018, Wisconsin, Madison, December 4, 2018
Machine Learning in Materials Science and Chemistry, USPTO, Nathan C. FreyNathan Frey, PhD
Machine learning and artificial intelligence have transformed our online experience, and for an increasing number of individuals, these fields are fundamentally changing the way we work. In this talk, I will discuss how machine learning is used in the physical sciences, particularly materials science and chemistry, and what transformative impacts we have seen or might expect to see in the future. This discussion will focus on the unique challenges (and opportunities) faced by materials and chemistry researchers applying machine learning in their work. I will present a brief introduction to machine learning for physical scientists and give examples related to synthesis, property prediction and engineering, and artificial intelligence that “reads” research articles. These examples will introduce some of the most prevalent and useful open-source software tools that drive modern machine learning applications. Two significant themes will be emphasized throughout: the careful evaluation of machine learning results and the central importance of data quality and quantity. Finally, I will provide some mundane, “human learned” speculation about the future of machine learning in physical science and recommended resources for further study.
State of the Art in the Characterization of Nano- and Atomic-Scale CatalystsDevika Laishram
Nanometer and subnanometer particles and films are becoming an essential and
integral part of new technologies and inventions in different areas. Some of the
most common areas include the microelectronic industry, magnetic recordings,
photovoltaic applications, and optical coatings. Because of the ultrasmall size at
atomic levels, the effect of quantum size becomes prominent, and the sensitivity
of size is defined even by a difference of a single atom. Additionally, the effect
is of utmost importance as the single-atom catalysts are far more advantageous
than conventional catalysts as they tend to anchor easily because of their low
coordination. Also, the presence of a single-atom catalyst in reactions creates
efficient charge transfer as it forms a strong interaction with the support.
Furthermore, catalysts in the subnanometer regime exhibit different electronic
states and adsorption capabilities compared to traditional catalysts. Therefore, to
fully appreciate the subnanometer catalysis reactions, it is essential to study the
means of characterizing the prepared subnano catalysts,
From Conference Electronic Materials and Applications 2019 (EMA 2019), Abstract # 3065049, EMA-S13-013-2019 Symposium: S13: From Basic Science to Agile Design of Functional Materials: Aligned Computational and Experimental Approaches and Materials Informatics, January 24, 2019
Preparation and characterization of self reinforced fibre polymer composites ...Padmanabhan Krishnan
Preparation and mechanical characterization of self reinforced fibre polymer composites with emphasis on the fibre/matrix interface, is discussed. Quasi-static and dynamic properties were evaluated.
Prof Ong gave a webinar talk on the AI Revolution in Materials Science for the Singapore Agency of Science Technology and Research (A*STAR). In this talk, he discussed the big challenges in materials science where AI can potentially make a huge impact towards addressing as well as outstanding challenges and opportunities to bringing forth the AI revolution to the materials domain.
Similar to Polymer Genome: An Informatics Platform for Polymer Dielectrics Discovery and Beyond (20)
Explore the innovative world of trenchless pipe repair with our comprehensive guide, "The Benefits and Techniques of Trenchless Pipe Repair." This document delves into the modern methods of repairing underground pipes without the need for extensive excavation, highlighting the numerous advantages and the latest techniques used in the industry.
Learn about the cost savings, reduced environmental impact, and minimal disruption associated with trenchless technology. Discover detailed explanations of popular techniques such as pipe bursting, cured-in-place pipe (CIPP) lining, and directional drilling. Understand how these methods can be applied to various types of infrastructure, from residential plumbing to large-scale municipal systems.
Ideal for homeowners, contractors, engineers, and anyone interested in modern plumbing solutions, this guide provides valuable insights into why trenchless pipe repair is becoming the preferred choice for pipe rehabilitation. Stay informed about the latest advancements and best practices in the field.
CFD Simulation of By-pass Flow in a HRSG module by R&R Consult.pptxR&R Consult
CFD analysis is incredibly effective at solving mysteries and improving the performance of complex systems!
Here's a great example: At a large natural gas-fired power plant, where they use waste heat to generate steam and energy, they were puzzled that their boiler wasn't producing as much steam as expected.
R&R and Tetra Engineering Group Inc. were asked to solve the issue with reduced steam production.
An inspection had shown that a significant amount of hot flue gas was bypassing the boiler tubes, where the heat was supposed to be transferred.
R&R Consult conducted a CFD analysis, which revealed that 6.3% of the flue gas was bypassing the boiler tubes without transferring heat. The analysis also showed that the flue gas was instead being directed along the sides of the boiler and between the modules that were supposed to capture the heat. This was the cause of the reduced performance.
Based on our results, Tetra Engineering installed covering plates to reduce the bypass flow. This improved the boiler's performance and increased electricity production.
It is always satisfying when we can help solve complex challenges like this. Do your systems also need a check-up or optimization? Give us a call!
Work done in cooperation with James Malloy and David Moelling from Tetra Engineering.
More examples of our work https://www.r-r-consult.dk/en/cases-en/
Saudi Arabia stands as a titan in the global energy landscape, renowned for its abundant oil and gas resources. It's the largest exporter of petroleum and holds some of the world's most significant reserves. Let's delve into the top 10 oil and gas projects shaping Saudi Arabia's energy future in 2024.
Sachpazis:Terzaghi Bearing Capacity Estimation in simple terms with Calculati...Dr.Costas Sachpazis
Terzaghi's soil bearing capacity theory, developed by Karl Terzaghi, is a fundamental principle in geotechnical engineering used to determine the bearing capacity of shallow foundations. This theory provides a method to calculate the ultimate bearing capacity of soil, which is the maximum load per unit area that the soil can support without undergoing shear failure. The Calculation HTML Code included.
About
Indigenized remote control interface card suitable for MAFI system CCR equipment. Compatible for IDM8000 CCR. Backplane mounted serial and TCP/Ethernet communication module for CCR remote access. IDM 8000 CCR remote control on serial and TCP protocol.
• Remote control: Parallel or serial interface.
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• Remote control system for accessing CCR and allied system over serial or TCP.
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Technical Specifications
Indigenized remote control interface card suitable for MAFI system CCR equipment. Compatible for IDM8000 CCR. Backplane mounted serial and TCP/Ethernet communication module for CCR remote access. IDM 8000 CCR remote control on serial and TCP protocol.
Key Features
Indigenized remote control interface card suitable for MAFI system CCR equipment. Compatible for IDM8000 CCR. Backplane mounted serial and TCP/Ethernet communication module for CCR remote access. IDM 8000 CCR remote control on serial and TCP protocol.
• Remote control: Parallel or serial interface
• Compatible with MAFI CCR system
• Copatiable with IDM8000 CCR
• Compatible with Backplane mount serial communication.
• Compatible with commercial and Defence aviation CCR system.
• Remote control system for accessing CCR and allied system over serial or TCP.
• Indigenized local Support/presence in India.
Application
• Remote control: Parallel or serial interface.
• Compatible with MAFI CCR system.
• Compatible with IDM8000 CCR.
• Compatible with Backplane mount serial communication.
• Compatible with commercial and Defence aviation CCR system.
• Remote control system for accessing CCR and allied system over serial or TCP.
• Indigenized local Support/presence in India.
• Easy in configuration using DIP switches.
Cosmetic shop management system project report.pdfKamal Acharya
Buying new cosmetic products is difficult. It can even be scary for those who have sensitive skin and are prone to skin trouble. The information needed to alleviate this problem is on the back of each product, but it's thought to interpret those ingredient lists unless you have a background in chemistry.
Instead of buying and hoping for the best, we can use data science to help us predict which products may be good fits for us. It includes various function programs to do the above mentioned tasks.
Data file handling has been effectively used in the program.
The automated cosmetic shop management system should deal with the automation of general workflow and administration process of the shop. The main processes of the system focus on customer's request where the system is able to search the most appropriate products and deliver it to the customers. It should help the employees to quickly identify the list of cosmetic product that have reached the minimum quantity and also keep a track of expired date for each cosmetic product. It should help the employees to find the rack number in which the product is placed.It is also Faster and more efficient way.
Water scarcity is the lack of fresh water resources to meet the standard water demand. There are two type of water scarcity. One is physical. The other is economic water scarcity.
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Welcome to WIPAC Monthly the magazine brought to you by the LinkedIn Group Water Industry Process Automation & Control.
In this month's edition, along with this month's industry news to celebrate the 13 years since the group was created we have articles including
A case study of the used of Advanced Process Control at the Wastewater Treatment works at Lleida in Spain
A look back on an article on smart wastewater networks in order to see how the industry has measured up in the interim around the adoption of Digital Transformation in the Water Industry.
Water Industry Process Automation and Control Monthly - May 2024.pdf
Polymer Genome: An Informatics Platform for Polymer Dielectrics Discovery and Beyond
1. Ramprasad Research Group, Georgia Institute of Technology
Polymer Genome:
An Informatics Platform for Polymer Dielectrics
Discovery and Beyond
Rampi Ramprasad / Georgia Institute of Technology
http://ramprasad.mse.gatech.edu
2. Ramprasad Research Group, Georgia Institute of Technology
CREDITS
2
Past members
Dr. Ghanshyam Pilania (LANL)
Dr.Vinit Sharma (ORNL)
Dr. Chenchen Wang
Dr.Arun Mannodi-Kanakkithodi (ANL)
Current members
Dr. Chiho Kim, Dr.Anand Chandrasekaran,
Dr. HuanTran, Dr. Lihua Chen, Dr. Rohit
Batra,Anurag Jha, Deepak Kamal, Shruti
Venkatram, Jordan Lightstone
Multidisciplinary University Research Initiative (MURI)
Rational Design of Advanced Polymeric Capacitor Films
https://muri2010.ims.uconn.edu
Prof. Kumar Prof. Chung Prof. BrenemanProf. Cakmak
Prof.Weiss
Prof. Sotzing
Prof. Cao
Prof. Boggs
3. Ramprasad Research Group, Georgia Institute of Technology
ENERGY STORAGE TECHNOLOGIES
3
Maximum energy density = (dielectric constant) x (breakdown field)2
Gravimetricpowerdensity(W/kg)
Gravimetric energy density (Wh/kg)
0.01 0.1 10 1000
1
101
103
105
1 msec
1 sec
1000 sec
1 100
102
104
106
107
Electrochemical
capacitor
Batteries Fuel
cells
Combustion
energy and gas
turbine
Conventional capacitors
High energy density capacitors
Adapted from: Abruna, Kiya and
Henderson, Physics Today,
December 2008 issue
4. Ramprasad Research Group, Georgia Institute of Technology
THE CURRENT STANDARD
4
Biaxially oriented polypropylene (BOPP)
Toyota Prius capacitor bank
High breakdown field (700V/μm)
Low dielectric loss (0.0001)
Cheap
But, low dielectric constant of 2.2 à Energy density of 5 J/cc
Maximum energy density = (dielectric constant) x (breakdown field)2
5. Ramprasad Research Group, Georgia Institute of Technology
HOW TO SURPASS BOPP ?
5
Search and screen the chemical space
... for materials with high dielectric constant
... and large band gap
6. Ramprasad Research Group, Georgia Institute of Technology
POLYMER CHEMICAL UNIVERSE
6
Poly selenophene
O O
Se n
O
S
O
O
O
Sulfone prophane
N
H
O
N
H
N
H
O
N
H
Polyurea
Polyimide
n
Polyethylene
n
Polyacetylene Poly oxymethylene Poly vinylidene fluoride
n
Poly naphthalene
S
S
n
Polythiophene
S
O O
n
Poly furan thiophene
H
N
n
N
H
PolypyrroleSi-aliphatic polyester
Organotin-ester [p(DMT 50/50 DL-Tar/Glu)]
S
GeNH NH
O
n
Ge-containing polyamide
Fe-containing
pytpy = 4′-(4-pyridyl)-2,2′:6′,2″-terpyridine
Ru-containing organometallic polymer
bis(ethynyl-benzene)platinum(II)
Organic
Organometallic Linear
Aromatic
Homocyclic
Heterocyclic
Group
– IV Othergroups
Mixed
Organo-Sn
Organo-Si
Organo-Ge
Metalcontaining
Staggering! Where do we start?!
7. Ramprasad Research Group, Georgia Institute of Technology
284 4-blocks polymers
n
Band gap (eV)
Dielectricconstant
1 10
10
4
3
HIGH-THROUGHPUT SCREENING
8
A. Mannodi-Kanakkithodi, G. M.Treich,T. D. Huan, R. Ma, M.Tefferi,Y. Cao, G A. Sotzing, R. Ramprasad
“Rational Co-Design of Polymer Dielectrics for Energy Storage”,Adv. Mater., 28, 6277 (2016).
NH, CO, O
Aromatic rings (C6H4, C4H2S)
à Boost ionic dielectric constant
à Boost electronic dielectric constant
NH-CO-NH-C6H4
CO-NH-CO-C6H4
NH-CS-NH-C6H4
Targeted synthesis!
Possible blocks
CH2, CO, CS, O, NH, C6H4,
C4H2S
n
8. Ramprasad Research Group, Georgia Institute of Technology
1st à 2nd GENERATION
10
A. Mannodi-Kanakkithodi, G. M.Treich,T. D. Huan, R. Ma, M.Tefferi,Y. Cao, G A. Sotzing, R. Ramprasad,“Rational Co-Design of Polymer
Dielectrics for Energy Storage”,Adv. Mater., 28, 6277 (2016).
G. M.Treich, M.Tefferi, S. Nasreen,A. Mannodi-Kanakkithodi, Z. Li, R. Ramprasad, G A. Sotzing,Y. Cao,“A rational co-design approach to the
creation of new dielectric polymers with high energy density”, IEEETrans. Dielectr. Electr. Insul., 24, 732 (2017)
Polythioureas
PDTC-HDA PDTC-ODA
PDTC-PhDA PDTC-HK511
Polyimides
BTDA-HK511 BTDA-HDA
ODPA-HDA PMDA-D230
Polyureas
Polyurethanes TDI-1,2-ethanediolTDI-2,2’-diethylene glycol TDI-1,2-propanediol
TDI-1,2-diaminoethaneTDI-2,2’-oxybis-ethamine TDI-1,2-diaminopropane
1st generation polymers 2nd generation polymers
9. Ramprasad Research Group, Georgia Institute of Technology
SYNTHETIC SUCCESS
11
Polymer name BOPP
PDTC-HDA
(Polythiourea)
BTDA-HDA
(Polyimide)
BTDA-HK511
(Polyimide)
Repeat unit
Synthesized polymer
Dielectric constant 2.2 3.7 3.6 7.8
Breakdown field (MV/m) 700 685 812 676
Energy density (J/cm3) ~5 ~9 ~10 ~16
Breakdown field competitive with BOPP, and with dielectric constant up to x 3.5 the value!
The second generation of rationally co-designed polymers
(Metallized)
10. Ramprasad Research Group, Georgia Institute of Technology
CAN WE DO BETTER?
12
Ramprasad Group
Can you make this:
(CH2)x(GeF2)y
?
Sotzing Group
Ge is too
expensive! How
about Sn ?
Oh yeah,
(CH2)x(SnCl2)y is
even better! Can
you make it ?
How about
Sn esters ?
11. Ramprasad Research Group, Georgia Institute of Technology
BEYOND PURE ORGANICS
13
A. Mannodi-Kanakkithodi, G. M.Treich,T. D. Huan, R. Ma, M.Tefferi,Y. Cao, G A. Sotzing, R. Ramprasad
“Rational Co-Design of Polymer Dielectrics for Energy Storage”,Adv. Mater., 28, 6277 (2016).
AlMg
ZnTiCa
SnCd
Hf Pb
Bandgap (eV)
Dielectricconstant
1 10
10
Metal containing
polymers
Pure organic
polymers
Metal Increase of ionic dielectric
constant due to metal-
containing polar bonds
12. Ramprasad Research Group, Georgia Institute of Technology
MACHINE LEARNING
15
Polymer Property
Data generation
via Laborious computations
or experiments
Instant property prediction
via Machine Learning
T. Mueller,A. G. Kusne, R. Ramprasad “Machine Learning in Materials Science: Recent Progress and Emerging
Applications”, Reviews in Computational Chemistry, John Wiley & Sons, Inc.,Volume 29, (2016).
R. Ramprasad, R. Batra, G. Pilania,A. Mannodi-Kanakkithodi, C. Kim,“Machine Learning and Materials Informatics: Recent
Applications and Prospects”, npj Computational Materials 3, 54 (2017).
Fingerprinting
13. Ramprasad Research Group, Georgia Institute of Technology
POLYMER GENOME
16
Dataset curation Fingerprinting
Surrogate (GPR)
model training
Property prediction
www.polymergenome.org
A machine learning based polymer property prediction platform
C. Kim,A. Chandrasekaran,T. D. Huan, D. Das and R. Ramprasad,
“Polymer Genome:A Data-Powered Polymer Informatics Platform for Property Predictions”
J. Phys. Chem. C (2018).
See also:
polymer.nims.go.jp/en (PolyInfo)
pppdb.uchicago.edu
polymerdatabase.com
14. Ramprasad Research Group, Georgia Institute of Technology
BENCHMARK DATASET
17
Computational data
via high-throughput DFT
Experimental data
from literature
& data collections
Eg, Ɛ, RI, EAtom,
Tg, ρ, solubility, …
Data source
Property space
Chemical space (~900 organic polymers)
+
15. Ramprasad Research Group, Georgia Institute of Technology
HIERARCHICAL FINGERPRINTING
18
Higher length-scale
+ QSPR
descriptors
Van der Waals volume
Types of blocks
Fraction of rotatable bonds
…
+ Morphological
descriptors
Distance between rings
Length of sidechain
Length of main chain
…
Atomic level
descriptors
C
S
C
C3-S2-C3
H
N
C
H1-N3-C4
Atom-triples
…
Train set (R2=0.72)
Test set (R2=0.54)
Test set RMSE=51 K
Train set (R2=0.71)
Test set (R2=0.68)
Test set RMSE=39 K
Train set (R2=0.93)
Test set (R2=0.77)
Test set RMSE=34 K
16. Ramprasad Research Group, Georgia Institute of Technology
MLpredicted(K)
Experimental (K)
Test set RMSE = 34 K
Train set (R2=0.93)
Test set (R2=0.77)
Experimental (K)
MLpredicted(K)
Test set RMSE = 24 K
Train set (R2=0.92)
Test set (R2=0.90)
FINGERPRINT-DIMENSION REDUCTION
19
All the fingerprint without RFE
Glass transition temperature
With recursive feature elimination (RFE)
Train set (R2=0.99)
Test set (R2=0.99)
17. Ramprasad Research Group, Georgia Institute of Technology
PROPERTY PREDICTION MODELS
20
RMSE = 0.6 MPa1/2 RMSE = 0.05 g/cm3RMSE = 18 K
Glass transition temperature Solubility parameter Density
RMSE = 0.3 eV RMSE = 0.5 RMSE = 0.1 RMSE = 0.01 eV/atom
Band gap Dielectric constant Refractive index Atomization energy
19. CO-DESIGN
From theory to practice, and back
Mannodi-Kanakkithodi, et al,
Advanced Materials (2016), Materials Today (2017)
Courtesy: Sotzing & Cao Groups
20. Ramprasad Research Group, Georgia Institute of Technology
CHEMICAL SPACE SEARCH
25
Sharma, et al, Nature Communications (2014)
Mannodi-Kanakkithodi, et al,Advanced Materials (2016)
Mannodi-Kanakkithodi, et al, MaterialsToday (2017)
Baldwin, et al,Advanced Materials (2015)
Huan, et al, Progress in Materials Science (2016)
Poly selenophene
O O
Se n
O
S
O
O
O
Sulfone prophane
N
H
O
N
H
N
H
O
N
H
Polyurea
Polyimide
n
Polyethylene
n
Polyacetylene Poly oxymethylene Poly vinylidene fluoride
n
Poly naphthalene
S
S
n
Polythiophene
S
O O
n
Poly furan thiophene
H
N
n
N
H
PolypyrroleSi-aliphatic polyester
Organotin-ester [p(DMT 50/50 DL-Tar/Glu)]
S
GeNH NH
O
n
Ge-containing polyamide
Fe-containing
pytpy = 4′-(4-pyridyl)-2,2′:6′,2″-terpyridine
Ru-containing organometallic polymer
bis(ethynyl-benzene)platinum(II)
OrganicOrganometallic
Linear
Aromatic
Homocyclic
Heterocyclic
Group
– IV
Othergroups
Mixed
Organo-Sn
Organo-Si
Organo-Ge
Metalcontaining
Our “hits” so far!
21. Ramprasad Research Group, Georgia Institute of Technology
NEXT STEPS …
• Synthesis planning / design
• Other applications / properties
• Experimental data
• Morphological complexity
• Dataset uncertainty
• Autonomous ”active” learning & design
26
22. Ramprasad Research Group, Georgia Institute of Technology
CREDITS
27
Past members
Dr. Ghanshyam Pilania (LANL)
Dr.Vinit Sharma (ORNL)
Dr. Chenchen Wang
Dr.Arun Mannodi-Kanakkithodi (ANL)
Current members
Dr. Chiho Kim, Dr.Anand Chandrasekaran,
Dr. HuanTran, Dr. Lihua Chen, Dr. Rohit
Batra,Anurag Jha, Deepak Kamal, Shruti
Venkatram, Jordan Lightstone
Toyota Research Institute
Kolon Industries
National Science Foundation
Office of Naval Research