Aalto University

Postdoctoral Researchers in AI-driven atomistic modeling and AI-accelerated cheminformatics

Otaniemi Center for Atomic-scale Materials Modeling (OCAMM), hosted by the Department of Chemistry and Materials Science (CMAT). The positions to be filled are part of a new project funded by Business ...

Researchers develop a new prodrug and localized drug delivery platform for selective treatment of cancer

A new collaborative study reports the discovery and application of a novel therapeutic strategy to selectively target EGFR ...
theregister

Uncle Sam's next big supercomputer might use something more exotic than GPUs

Of the world’s most powerful supercomputers, nine of the top 10 are powered by GPUs, but that might not be the case for much longer. As chipmakers like Nvidia prioritize AI FLOPS over the ...
IEEE

Kanad: An HPC Framework for Large–Scale Machine–Learned Interatomic Potentials

Abstract: Machine-learned interatomic potentials (MLIPs) offer near-DFT accuracy at classical molecular dynamics computational cost, yet developing accurate, robust potentials for largescale ...
PNAS

Predictive free energy simulations through hierarchical distillation of quantum Hamiltonians

This work was primarily supported by the US Department of Energy, Office of Science, Basic Energy Sciences, through Award No. DE-SC0023318. G.K.-L.C. acknowledges additional support in the ...
nrc

Digital twin of bioreactor for accelerated design and optimal operations in production of complex biologics

Biological products such as exosomes and viral vectors (AAV) have demonstrated significant value in the treatment of a number of cancers and hereditary diseases. Producing these promising therapeutics ...
PNAS

Fitting coarse-grained models to macroscopic experimental data via automatic differentiation

We thank Petr Sulc, Tom Ouldridge, Jonathan Doye, Lorenzo Rovigatti, Erik Poppleton, and Ard Louis for support and helpful discussions surrounding the oxDNA force field and the oxDNA ecosystem. We ...
Phys.org

Automated polymer design tool integrates machine learning and molecular simulations

A research group has developed SPACIER, an advanced polymer material design tool that integrates machine learning with molecular simulations. As a proof of concept, the group successfully synthesized ...
C&EN

Electrified Nanogaps under an AC Field: A Molecular Dynamics Study

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. You are free to share(copy and redistribute) this ...
eLife

MDverse, shedding light on the dark matter of molecular dynamics simulations

The study presents a valuable tool for searching molecular dynamics simulation data, making such datasets accessible for open science. The authors provide convincing evidence that it is possible to ...
IEEE

Feedback Control in Molecular Dynamics Simulations using LAMMPS

Abstract: LAMMPS, an acronym for Large-scale Atomic and Molecular Massively Parallel Simulator, is a widely used open-source tool for high-fidelity molecular dynamics (MD) simulations. In this paper, ...