相关论文: Agentic Discovery of Cryomicroneedle Formulations

Cryo-electron microscopy (cryo-EM) is an imaging modality that provides unique insights into the dynamics of proteins and other building blocks of life. The algorithmic challenge of jointly estimating the poses, 3D structure, and…

Cryo-EM is a transformational paradigm in molecular biology where computational methods are used to infer 3D molecular structure at atomic resolution from extremely noisy 2D electron microscope images. At the forefront of research is how to…

Machine learning (ML) offers considerable promise for the design of new molecules and materials. In real-world applications, the design problem is often domain-specific, and suffers from insufficient data, particularly labeled data, for ML…

Methanol is the most complex molecule securely identified in interstellar ices and is a key chemical species for understanding chemical complexity in astrophysical environments. Important aspects of the methanol ice photochemistry are still…

Constructing atomic models from cryo-electron microscopy (cryo-EM) maps is a crucial yet intricate task in structural biology. While advancements in deep learning, such as convolutional neural networks (CNNs) and graph neural networks…

Precise temperature measurements on systems of few ultracold atoms is of paramount importance in quantum technologies, but can be very resource-intensive. Here, we put forward an adaptive Bayesian framework that substantially boosts the…

Chemical synthesis remains a critical bottleneck in the discovery and manufacture of functional small molecules. AI-based synthesis planning models could be a potential remedy to find effective syntheses, and have made progress in recent…

We present a deep-learning framework, CrysXPP, to allow rapid prediction of electronic, magnetic and elastic properties of a wide range of materials with reasonable precision. Although our work is consistent with several recent attempts to…

Cryo-Electron Tomography (cryo-ET) is a 3D imaging technology that enables the visualization of subcellular structures in situ at near-atomic resolution. Cellular cryo-ET images help in resolving the structures of macromolecules and…

Premelting plays a key role across physics, chemistry, materials and biology sciences but remains poorly understood at the atomic level due to surface characterization limitations. We report the discovery of a novel amorphous ice layer…

Pathologists are facing an increasing workload due to a growing volume of cases and the need for more comprehensive diagnoses. Aiming to facilitate workload reduction and faster turnaround times, we developed an artificial intelligence (AI)…

Cryogenic microcalorimeters are state-of-the-art radiation detectors using superconducting and quantum technologies. They can resolve complex X-ray and low-energy {\gamma}-ray spectra with ultra-high energy resolution of an order of 10 eV…

Integrative modeling enables structure determination for large macromolecular assemblies by combining data from multiple sources of experiment data with theoretical and computational predictions. Recent advancements in AI-based structure…

Honeypots are deception systems that emulate vulnerable services to collect threat intelligence. While deploying many honeypots increases the opportunity to observe attacker behaviour, in practise network and computational resources limit…

Microplate-based 'omic studies of large clinical cohorts can massively accelerate biomedical research, but experimental power and veracity may be negatively impacted when plate positional effects confound clinical variables of interest.…

The field of cryo-electron microscopy has made astounding advancements in the past few years, mainly due to advancements in electron detectors' technology. Yet, one of the key open challenges of the field remains the processing of…

Multiphysics simulation frameworks such as MOOSE provide rigorous engines for phase-field materials modeling, yet adoption is constrained by the expertise required to construct valid input files, coordinate parameter sweeps, diagnose…

Cryo-electron microscopy (cryo-EM) is capable of producing reconstructed 3D images of biomolecules at near-atomic resolution. As such, it represents one of the most promising imaging techniques in structural biology. However, raw cryo-EM…

In this paper, a complete industrial validation of a recently published scheme for on-line adaptation of the control updating period in Model Predictive Control is proposed. The industrial process that serves in the validation is a…

The performance of machine learning models in drug discovery is highly dependent on the quality and consistency of the underlying training data. Due to limitations in dataset sizes, many models are trained by aggregating bioactivity data…