Computational method can calculate forces between large molecules with unprecedented accuracy

A new computational method now makes it possible to calculate the forces between large molecules with unprecedented accuracy.

Computationally accelerated organic synthesis: Optimal ligand prediction for generating reactive alkyl ketone radicals

Because ketones are widespread in organic molecules, chemists are eager to develop new reactions that use them to form ...
Hackaday

Making Math Less Stressful With A Python Super-Calculator

In a recent write-up, [David Delony] explains how he built a Wolfram Mathematica-like engine with Python. Core to the system is SymPy for symbolic math support. [David] said being able to work ...
eLife

Automated genome mining predicts structural diversity and taxonomic distribution of peptide metallophores across bacteria

This important and compelling study establishes a robust computational and experimental framework for the large-scale identification of metallophore biosynthetic clusters. The work advances beyond ...
Security Boulevard

How Quantum Computing Will Transform Data Security, AI, and Cloud Systems

Quantum computing is set to redefine data security, AI, and cloud infrastructure. This in-depth research explores how post-quantum cryptography, quantum AI acceleration, and hybrid quantum-cloud ...
Scientific Research Publishing

Research on Prediction of Air Quality CO Concentration Based on Python Machine Learning ()

Wang, Z. (2025) Research on Prediction of Air Quality CO Concentration Based on Python Machine Learning. Advances in Internet ...
Chemical Engineering

SandboxAQ launches AI model for computational catalyst discovery

SandboxAQ (Palo Alto, Calif.) today announced the release of AQCat25-EV2, a novel quantitative AI model trained on the AQCat25 dataset, representing an ...