Scientists use AI to find stable forms of molecules for drug discovery
Peer-Reviewed Publication
Updates every hour. Last Updated: 23-Oct-2026 12:17 ET (23-Oct-2026 16:17 GMT/UTC)
New York University researchers have trained an AI model to learn chemical patterns associated with stability in drug-like molecules and accurately predict where their hydrogen atoms should be positioned.
Their research, published in the journal Chemical Science, addresses a longstanding challenge in molecular design and drug discovery: how to rapidly and reliably determine the stable form of molecules that share a molecular formula but readily convert into different forms.
The novel physics-constrained AI framework PHICS realizes a full closed loop spanning multiscale inverse design and experimental validation. Leveraging interface, phase, and carrier engineering, PHICS breaks long-standing material trade-offs to yield composite phase-change materials that achieve simultaneous enhancements in thermal conductivity and electrical insulation while maintaining high thermal storage density, paving new pathways for designing advanced electronic thermal management materials.
UCLA researchers developed a scalable, energy-efficient optical-neural system for deepfake video detection. The system combines a lightweight digital front-end with a spatially-multiplexed optical decoder, simultaneously analyzing ≥15 video streams in a single optical pass. On the Celeb-DF dataset, it experimentally achieved accuracy/sensitivity/specificity of 97.79/99.86/95.72%, respectively. Researchers also demonstrated robustness against video degradation, noise, compression, misalignments, and adversarial attacks, highlighting the potential of optical computing for high-throughput and multiplexed content moderation and security-critical AI applications.
Until now, organic light-emitting diodes have not been compatible with the high-precision, but chemically harsh manufacturing processes used in the semiconductor industry. Researchers at ETH Zurich and the University of Helsinki have developed light-emitting polymers that also serve as photoresists and can be precisely patterned using photolithography – an established process in the chip industry. This enables the production of tiny, coloured OLED pixels for screens, as well as precise light sources for research and medical technology.