Related papers: Application of Information Spectrum Method on Smal…
Molecular property prediction (MPP) is a fundamental and crucial task in drug discovery. However, prior methods are limited by the requirement for a large number of labeled molecules and their restricted ability to generalize for unseen and…
Enabling bi-directional retrieval of images and texts is important for understanding the correspondence between vision and language. Existing methods leverage the attention mechanism to explore such correspondence in a fine-grained manner.…
We present an imaging technique that allows the recovery of the transparency profile of wavelength-scale objects with deep subwavelength resolution based on far-field intensity measurements. The approach, interscale mixing microscopy (IMM),…
Reliably distinguishing between cells based on minute differences in receptor density is crucial for cell-cell or virus-cell recognition, the initiation of signal transduction and selective targeting in directed drug delivery. Such sharp…
We report on precision spectroscopy of sub-wavelength confined molecular gases. This was obtained by rovibrational selective reflection of $\mathrm{NH_3}$ and $\mathrm{SF_6}$ gases using a quantum cascade laser at $\lambda\approx 10.6 \mu…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
We present the formulation and implementation of the Integral-Screened Configuration-Interaction method (ISCI). The ISCI is a minimal-operational count integral-driven direct Configuration-Interaction (CI) method with a simple and rigorous…
Interaction-free measurement (IFM), just as its name implies, can enable one to detect an object without interacting with it, i.e., substantially reducing the damage to the object. With the help of quantum channel theory, we investigate the…
Background: Predictive, stable and interpretable gene signatures are generally seen as an important step towards a better personalized medicine. During the last decade various methods have been proposed for that purpose. However, one…
The concept of the surface of a protein in solution, as well of the interface between protein and 'bulk solution', is introduced. The experimental technique of small angle X-ray and neutron scattering is introduced and described briefly.…
We demonstrate a novel single molecule technique that is compatible with high precision measurements and obtain the spectrum of two molecular ion species. While the current result yields modest spectral resolution due to a broad light…
The modern information environment (MIE) is increasingly complex, shaped by a wide range of techniques designed to satisfy users' information needs. Information seeking (IS) models are effective mechanisms for characterizing user-system…
The possibility to extract properties of an interface between two immiscible liquids, e.g., electrolyte solutions or polyelectrolyte multilayers, by means of impedance spectroscopy is investigated theoretically within a dynamic density…
Interpreting spectroscopy data is a critical bottleneck in automating chemical research and industrial characterization. Particularly within infrared (IR) spectroscopy, identifying compounds in complex, liquid-phase chemical mixtures…
Due to their excellent drug-like and pharmacokinetic properties, small molecule drugs are widely used to treat various diseases, making them a critical component of drug discovery. In recent years, with the rapid development of deep…
Protein-ligand scoring is a central component of structure-based drug design, underpinning molecular docking, virtual screening, and pose optimization. Conventional physics-based energy functions are often computationally expensive,…
The identification of microscopic models describing the low-energy properties of correlated materials has been a central goal of spectroscopic measurements. We demonstrate how 2D non-linear spectroscopy can be used to distinguish effective…
Low-energy electron microscopy (LEEM) is a surface science method that works primarily in the UHV environment. It provides information complementary to the other established techniques: it extends the limited view of scanning probe…
Protein language models (PLMs) have demonstrated remarkable success in protein modeling and design, yet their internal mechanisms for predicting structure and function remain poorly understood. Here we present a systematic approach to…
Signal processing (SP) techniques convert DNA and protein sequences into information that lead to successful drug discovery. One must, however, be aware about the difference between information and entropy1. Eight other physical properties…