AI Retrosynthesis Model RetroChimera Learns Chemistry the Way Chemists Do
A new AI retrosynthesis system called RetroChimera combines models with complementary inductive biases to outperform leading baselines and earn the ...
Tag: machine learning in chemistry
New Descriptor Framework Aims to Make Molecular Interactions Interpretable Through Substructure Pairs
A new framework called TDiMS rebuilds molecular descriptors around pairs of chemically meaningful substructures, aiming to make predictions of intramolecular ...
Electron Flow Matching Advances Reaction Mechanism Prediction
In the realm of chemical science, the principle of mass conservation stands as an unwavering pillar for understanding reactivity. It ...
New Model Identifies the Critical Threshold in Chemical Reactions
In the world of chemical synthesis, the ability to accurately predict the structure and energetics of transition states—the fleeting, high-energy ...
Can LLMs Pave the Way for Our Next Generation of Medicines and Materials?
The discovery of new molecules, essential for the creation of novel medicines and materials, is traditionally a labor-intensive and costly ...
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Mothers who receive childcare support from maternal grandparents show more parental warmth, finds NTU Singapore study
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University of Seville Breaks 120-Year-Old Mystery, Revises a Key Einstein Concept
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Bee body mass, pathogens and local climate influence heat tolerance
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Researchers record first-ever images and data of a shark experiencing a boat strike
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Groundbreaking Clinical Trial Reveals Lubiprostone Enhances Kidney Function
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