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While investigating methods to predict small molecule potencies, we found random forests or support vector machines paired with extended-connectivity fingerprints (ECFP) consistently outperformed recently developed methods. A detailed investigation into regression algorithms and molecular fingerprints revealed gradient-boosted decision trees, particularly CatBoost, in conjunction with a combination of ECFP, Avalon, and ErG fingerprints, as well as 200 molecular properties, to be most effective. Incorporating a graph neural network fingerprint further enhanced performance. We successfully validated our model across 22 Therapeutics Data Commons ADMET benchmarks. Our findings underscore the significance of richer molecular representations for accurate property prediction., Comment: 4 pages, 1 figure

Initially, the acoustic field forced the droplets into an oblate spheroid shape, though the counteracting force of the cooling stream caused them to circularize. Droplet geometry was thus the net result of streaming forces and surface tension at the acoustic boundary layer/air-liquid interface. Nucleation was determined to be neither homogeneous nor heterogeneous but secondary, and thus dependent on the cooling rate and not on the degree of supercooling. It was likely initiated by aerosolized ice particles from the air or from droplets that had already nucleated and broken up. The latter secondary ice production process resulted in multi-drop systems with statistically identical nucleation times. Notably, this meant that the presence of interfacial rupture at an adjacent droplet could influence the crystallization behaviour of another. After the formation of an initial ice shell around the individual droplets, dendritic protrusions grew from the droplet surface, likely seeded by the same ice particles that caused nucleation, but at a quasi-liquid layer. When freezing was complete, it was determined that the frozen core had undergone a volumetric expansion of 30.75%, compared to 9% for pure, sessile water expansion. This significantly greater expansion may have resulted from entrained air bubbles at the inner solid-liquid interface and oscillations at the moving phase boundary caused by changes in local acoustic forces. Soon after melting began, acoustic streaming, the buoyancy of the remaining ice, and convective currents caused by an inner thermal gradient and thermocapillary effects along the air-liquid interface, all contributed to the droplet spinning about the horizontal axis.

On 25th February 2022, increased gamma radiation dose rates were reported within the Chornobyl Exclusion Zone (CEZ). This coincided with Russian military vehicles entering the Ukrainian part of the CEZ from neighbouring Belarus. It was speculated that contaminated soil resuspension by vehicle movements or a leak from the Chornobyl Nuclear Power Plant (ChNPP) complex may explain these spikes in radiation dose rates. The gamma dose rate monitoring network in the CEZ provides a crucial early warning system for releases of radioactivity to the environment and is part of the international safeguards for nuclear facilities. With the potential for further military action in the CEZ and concerns over nuclear safety, it is essential that such anomalous readings are investigated. We evaluate the hypotheses suggested to explain the apparent gamma dose rate increases, demonstrating that neither military vehicle-induced soil resuspension nor a leak from the ChNPP are plausible. However, disruption of the Chornobyl base-station's reception of wireless signals from the CRMS network may potentially explain the dose rate increases recorded., Comment: 14 pages including 5 figures. M.D.W. conceived the study; M.D.W. and N.A.B. wrote the paper; All authors discussed results and commented on the manuscript; C.L.B compiled the CRMS gamma dose rate data, which M.D.W. and N.A.B QCd; P.H.B. developed the modelling approach, with input from N.A.B., M.D.W. and S.M.; M.D.W. developed the figures; C.L.B compiled the reference list