Optimization-based visual-inertial simultaneous localization and mapping system (VI-SLAM) focuses on the establishment of the loss function using both inertial and visual constraints. Preintegration ...

For the first time, chemists have discovered a unique way to control and modify a type of compound widely used in medicines, ...

We use quantum mechanical calculations to develop a full set of force field parameters in order to perform molecular dynamics simulations to understand and optimize the molecular storage properties ...

It is imperative to identify the network of residues essential to the allosteric coupling for the purpose of rationally engineering allostery in proteins. Deep mutational scanning analysis has emerged ...

Finding target molecules with specific chemical properties plays a decisive role in drug development. We proposed GEOM-CVAE, a constrained variational autoencoder based on geometric representation for ...

The AlphaFold 3 competitor from MIT predicts molecular binding affinity at unprecedented speed and accuracy, offering a powerful open-source tool for commercial drug discovery.

This secret geometry of wave functions went undetected for decades. But when quantum materials began to surprise physicists with inexplicable behaviors, physicists in the 1980s realized that some of ...

Molecular machine learning (ML) underpins critical workflows in drug discovery, material science and catalyst optimization by rapidly predicting molecular interactions and properties. For instance, in ...