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Neural_Networks_in_Molecular_Modelling_Assignment

Neural networks are transforming molecular modelling by providing fast and accurate predictions of molecular properties and simulating chemical systems. They offer advantages over traditional methods by learning potential energy surfaces and are integral in applications like drug design. Despite challenges such as data requirements and interpretability, ongoing research aims to enhance their reliability and efficiency.

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2 views

Neural_Networks_in_Molecular_Modelling_Assignment

Neural networks are transforming molecular modelling by providing fast and accurate predictions of molecular properties and simulating chemical systems. They offer advantages over traditional methods by learning potential energy surfaces and are integral in applications like drug design. Despite challenges such as data requirements and interpretability, ongoing research aims to enhance their reliability and efficiency.

Uploaded by

shanmathidevi3
Copyright
© © All Rights Reserved
Available Formats
Download as DOCX, PDF, TXT or read online on Scribd
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Assignment Topic: Neural Networks in

Molecular Modelling
Introduction
Neural networks are a type of artificial intelligence that can learn complex patterns from
large data sets. In molecular modelling, they are used to predict molecular properties and
simulate chemical systems efficiently.

Need for Neural Networks


Traditional methods like quantum mechanics (e.g., DFT, ab initio) are accurate but slow and
computationally expensive. Neural networks offer similar accuracy with much faster
performance.

Role in Molecular Modelling


Neural networks help in learning the potential energy surfaces (PES) of molecules. These
surfaces describe how the energy of a system changes with the position of atoms.

Machine Learning Potentials (MLPs)


MLPs are developed using neural networks to approximate the PES. These are used in
molecular dynamics (MD) simulations to study atomic movements over time.

Graph Neural Networks (GNNs)


GNNs treat molecules as graphs, where atoms are nodes and bonds are edges. They are used
to predict molecular properties like energy, polarity, and stability.

Application in Drug Design


Neural networks can predict how well a molecule binds to a biological target. This helps in
identifying potential drug candidates quickly and accurately.

Popular Tools and Frameworks


Tools like TorchMD and GNNFF use neural networks to perform fast and accurate molecular
simulations. These tools are widely used in chemistry, biology, and materials science.
Advantages
- Fast simulations

- High accuracy

- Can handle large data

- Useful in discovering new drugs and materials

Challenges
- Require large amounts of data

- Difficult to interpret results

- Need for improved generalization across chemical systems

Future Directions
Future models will combine neural networks with physical laws to improve accuracy and
reliability. Research is ongoing to make neural networks more interpretable and data-
efficient.

Conclusion
Neural networks have revolutionized molecular modelling by making it faster, more
accurate, and data-driven. They are becoming essential tools in research and industry for
understanding and designing molecules.

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