There is hardly anyone doing electronic structure calculations on molecules who has not used the famous B3LYP functional. Many will even know that the "B" in B3LYP stands for Becke, but how many know ...

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Coarse-grained (CG) force field models are extensively utilised in material simulations due to their scalability. Traditionally, these models are parameterized using hybrid strategies that integrate t...

Understanding the spectral properties of kernels offers a principled perspective on generalization and representation quality. While deep models achieve state-of-the-art accuracy in molecular property...

Understanding the spectral properties of kernels offers a principled perspective on generalization and representation quality. While deep models achieve state-of-the-art accuracy in molecular property...

Data assimilation (DA) is crucial for enhancing solutions to partial differential equations (PDEs), such as those in numerical weather prediction, by optimizing initial conditions using observational ...

SandboxAQ is proud to announce the launch of two exciting initiatives designed to support PhD students pursuing cutting-edge research in AQ (AI and Quantum) technology.

Coarse-grained (CG) force field models are extensively utilised in material simulations due to their scalability. Traditionally, these models are parameterized using hybrid strategies that integrate t...

In this work, we present MOLPIPx, a versatile library designed to seamlessly integrate Permutationally Invariant Polynomials (PIPs) with modern machine learning frameworks, enabling the efficient deve...

THIS IS CRADLE Proteins are the molecular machines of life, used for many therapeutic, diagnostic, chemical, agricultural and food applications. Designing and optimizing proteins takes a lot of exper...

Quantum computing presents a promising alternative for the direct simulation of quantum systems with the potential to explore chemical problems beyond the capabilities of classical methods. However, c...