Machine Learning Guided AQFEP: A Fast and Efficient Absolute Free Energy Perturbation Solution for Virtual Screening.

Structure-based methods in drug discovery have become an integral part of the modern drug discovery process. The power of virtual screening lies in its ability to rapidly and cost-effectively explore enormous chemical spaces to select promising ligands for further experimental investigation. Relative free energy perturbation (RFEP) and similar methods are the gold standard for binding affinity prediction in drug discovery hit-to-lead and lead optimization phases, but have high computational cost and the requirement of a structural analog with a known activity.

Large Scale Quantum Chemistry with Tensor Processing Units.

We demonstrate the use of Googles cloud-based Tensor Processing Units (TPUs) to accelerate and scale up conventional (cubic-scaling) density functional theory (DFT) calculations. Utilizing 512 TPU cores, we accomplish the largest such DFT computation to date, with 247848 orbitals, corresponding to a cluster of 10327 water molecules with 103270 electrons, all treated explicitly. Our work thus paves the way toward accessible and systematic use of conventional DFT, free of any system-specific constraints, at unprecedented scales.

Large-scale distributed linear algebra with tensor processing units.

We have repurposed Google tensor processing units (TPUs), application-specific chips developed for machine learning, into large-scale dense linear algebra supercomputers. The TPUs' fast intercore interconnects (ICIs), physically two-dimensional network topology, and high-bandwidth memory (HBM) permit distributed matrix multiplication algorithms to rapidly become computationally bound. In this regime, the matrix-multiply units (MXUs) dominate the runtime, yielding impressive scaling, performance, and raw size: Operating in float32 precision, a full 2,048-core pod of third-generation TPUs can multiply two matrices with linear size [Formula: see text] in about 2 min.

Joint Space Injection for Osteitis Pubis in an Airborne Jump Injury: A Case Report.

Osteitis Pubis (OP) is groin pain caused by overloading stresses on the pubic symphysis. This is often caused by the repetitive stress seen in competitive sports, but can also be caused by rapid acceleration or deceleration. It is a diagnosis of exclusion made after other entities such as fracture or infection are ruled out.

A HEART Pathway pitfall in an admitted patient.

This paper discusses a possible weakness of the HEART Pathway specific to patients identified as high risk, requiring admission for inpatient risk stratification. Emergency Department (ED) crowding is at an all-time high and the possibility that many of these patients will board in the ED for a period of time before they are transported to an inpatient ward is becoming more likely. Given troponins peak at 6 h after the initial cardiac injury, it is plausible an initial troponin could still remain negative upon arrival.