A new diagnostic reveals that L=2 equivariant force field backbones preserve frequencies up to l=4 but collapse at l=5 on aspirin, consistent with a finite-degree span theorem and controls.
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HADES is an agentic AI system that generates mechanistic hypotheses for drug-induced liver injury using molecular, metabolite, and pathway evidence, outperforming prior binary classifiers on the new DILER benchmark while establishing a baseline for hypothesis alignment.
Boltz-2 and fine-tuned DrugFormDTA lead ML-based binding prediction while GNINA leads docking tools on a cleaned antiviral dataset, with performance varying by viral protein.
citing papers explorer
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Diagnosing Spectral Ceilings in Equivariant Neural Force Fields
A new diagnostic reveals that L=2 equivariant force field backbones preserve frequencies up to l=4 but collapse at l=5 on aspirin, consistent with a finite-degree span theorem and controls.
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An explainable hypothesis-driven approach to Drug-Induced Liver Injury with HADES
HADES is an agentic AI system that generates mechanistic hypotheses for drug-induced liver injury using molecular, metabolite, and pathway evidence, outperforming prior binary classifiers on the new DILER benchmark while establishing a baseline for hypothesis alignment.
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Benchmarking open-source tools for in silico antiviral drug discovery
Boltz-2 and fine-tuned DrugFormDTA lead ML-based binding prediction while GNINA leads docking tools on a cleaned antiviral dataset, with performance varying by viral protein.