New Materials Design &
Inverse Materials Design
- Dr. Selva Kumar R
Creation of new materials with specific
properties, accelerating the discovery process
Generate novel materials based on desired
properties (MatterGen)
Validate the stability and feasibility generated
materials (MatterSim)
AI allows for the exploration of a much larger
design space in a shorter time, leading to the
discovery of materials with novel or superior
properties
AI Techniques in Materials Design
Generative AI:
Tools like MatterGen, generate novel materials
based on prompts of design requirements
Machine Learning:
ML models are used to predict material properties
based on various features, compositions, and
structures
Deep Learning:
Deep learning algorithms analyze vast datasets to
uncover complex correlations and patterns within
material properties, structures, and compositions.
Techniques in Materials Design ……….
Materials Informatics:
Combining AI with materials science data to
create predictive models and optimize material
selection for specific applications
Hybrid Modeling:
Combining different modeling techniques (e.g.,
molecular dynamics, finite element analysis, machine
learning) to enhance accuracy, efficiency, and
versatility in predicting material properties
Inverse design using AI
Methodology that uses optimization algorithms
to automate structural design searches, allowing
designers to input desired properties and have the
algorithm generate the best possible design
AI Techniques:
Optimization Algorithms
Surrogate Models
Generative Models
Reinforcement Learning
AI in Inverse Design
Optimization Algorithms:
AI algorithms like genetic algorithms,
particle swarm optimization, or Bayesian
optimization are used to efficiently explore the
design space and find the best solution.
Surrogate Models:
Machine learning models can be trained to
predict performance based on design parameters,
reducing the need for expensive simulations or
experiments.
AI in Inverse Design …..
Generative Models:
Models like Variational Autoencoders
(VAEs) and Generative Adversarial Networks
(GANs) can be used to generate novel designs that
meet specific performance requirements.
Reinforcement Learning:
Used to train an agent to learn how to
design by interacting with a simulation
environment
Advantages of AI-Based Inverse
Exploration of Large Design Spaces:
Design
AI allows for the consideration of a much
wider range of design options than traditional
methods, leading to the discovery of innovative and
unconventional
Automation: designs
AI automates the design process, reducing the
time and effort required to find optimal solutions
Efficiency:
Surrogate models significantly reduce the computational
cost of evaluating designs, making the design process
faster and more efficient
Discovery of Novel Materials and Structures:
AI helps to discover new materials and structures
with desired properties.
Examples for Applications
Materials Design: Designing materials with specific
properties, such as high strength, low weight, or
specific optical
Structural properties
Design: Optimizing the design of structures,
such as bridges, buildings, or aircraft, for maximum
performance and efficiency
Nanophotonics: Designing nanophotonic devices with
specific optical properties.
Food Design: Designing food products with specific
taste, texture, and nutritional properties
RF/sub-THz circuits: Designing complex RF/sub-THz
circuits for next-generation wireless communication and
sensing, enabling ultra-high data rates and wide
THANK YOU