Artificial Intelligence Medical Compendium

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Mapping an atomic structure to a compact set of geometric descriptors is an essential step in any machine-learning application to atomic-scale modeling. A powerful and widely used approach can be understood as a discretization of the histogram of pai... read more 

We present WEST, an open-source plane-wave pseudopotential code for large-scale excited-state materials simulations, and describe its theoretical foundations, software architecture, and capabilities. WEST implements full-frequency GW, quantum defect ... read more 

Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a methodology founded on p... read more 

To date the environmental impacts of production of most chemicals are unknown, hindering sustainable process evaluation and design. Life cycle assessment (LCA) is the most comprehensive method for estimating these environmental impacts but existing L... read more 

The concept of "undruggable" targets has long represented a major limitation in medicinal chemistry, referring to proteins and biomolecules that lack well-defined binding pockets or exhibit highly dynamic conformational behavior. However, advances in... read more 

The electrochemical hydrogen evolution reaction (HER) in overall water splitting is one of the core technological pathways for green hydrogen production. Developing nonprecious metal electrocatalysts with high activity, low cost, and earth abundance ... read more 

Super-enhancers (SEs) drive cell-identity gene expression, yet their identification relies on epigenomic profiling (e.g., H3K27ac ChIP-seq), precluding discovery in unprofiled cellular states and leaving their underlying sequence grammar unknown. Her... read more 

Computed tomography (CT) is a widely used, non-invasive imaging tool to monitor tumor growth. Tumor identification and volumetric quantification are crucial for assessing tumor burden, whereas tracking individual tumors by aligning scans from multipl... read more 

Ovarian cancer, a gynecological malignancy, poses a significant challenge as researchers struggle to comprehend how tumor cells communicate with the immune system. Ovarian tumors contain both bulk cancer cells and cancer stem cells (CSCs), which are ... read more