Hosted on MSN

Master molecular shapes with VSEPR theory

VSEPR theory provides a practical way to predict the 3D shapes of molecules by focusing on how electron pairs repel each other. This model explains why atoms arrange in specific geometries, from ...
Hosted on MSN

AI model challenges need for built-in physics in molecular simulations

Researchers from BIFOLD and Google DeepMind have developed MD-ET, a transformer-based molecular dynamics model that omits traditional physics constraints like energy conservation and equivariance.
Phys.org

Ultra‑robust machine‑learning models run stable molecular simulations at extreme temperatures

Researchers at The University of Manchester have created a physics‑informed machine‑learning model that can run molecular simulations for unprecedented lengths of time, even at temperatures as high as ...
EurekAlert!

Scientists develop ultra‑robust machine‑learning models capable of stable molecular simulations at extreme temperatures

The idea is there is the red hot glow to show the 'extreme' temperatures of our simulations, and some molecules with blurred motion effects to show that it is a simulation. The study, published in ...
ascopubs.org

Foundation Model Based on Routine Magnetic Resonance Imaging for Brain Tumor Molecular Profiling and Progression Prediction

To build a self-supervised magnetic resonance imaging (MRI) foundation model from routine clinical scans and to test whether it can support key glioma-related applications, including post-therapy ...
IEEE

Chemistry-Structure Dual-Perception Large Language Models: Advancing Molecular Property Prediction for Precise Disease Treatment

Abstract: Accurate prediction of drug molecular properties is crucial for precision drug discovery, which is closely related to precise disease diagnosis. Understanding the physicochemical properties, ...
Microsoft

GOT-Edit: Geometry-Aware Generic Object Tracking via Online Model Editing

Human perception for effective object tracking in a 2D video stream arises from the implicit use of prior 3D knowledge combined with semantic reasoning. In contrast, most generic object tracking (GOT) ...
C&EN

Geometry-Driven Attention Model with 3D Molecular Features for Multi-Property Prediction of OLED Materials

As Organic Light-Emitting Diode (OLED) technology advances in applications such as high-end displays, medical devices, and VR/AR systems, the development of high-performance materials that improve ...
Business Wire

Variational AI Announces Oversubscribed $5.5 Million Financing to Launch Foundation Model for Small Molecule Drug Discovery

VANCOUVER, British Columbia--(BUSINESS WIRE)--Variational AI, the company behind Enki™, an advanced foundation model for small molecule drug discovery, today ...
BioSpace

insitro Partners with Lilly to Build First-in-Kind Machine Learning Models to Advance Small Molecule Drug Discovery

SOUTH SAN FRANCISCO, Calif.--(BUSINESS WIRE)--insitro, a pioneer in machine learning for drug discovery and development, today announced a new collaboration with Eli Lilly and Company (Lilly) to ...
News Medical

AI model can design optimal drug candidates without any prior molecular data

This process is costly, time-consuming, and has a low success rate. KAIST researchers have developed an AI model that, using only information about the target protein, can design optimal drug ...