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Accurate prediction of protein-ligand binding affinity is crucial for rapid and efficient drug development. Recently, the importance of predicting binding affinity has led to increased attention on research that models the three-dimensional structure of protein-ligand complexes using graph neural networks to predict binding affinity. However, traditional methods often fail to accurately model the complex's spatial information or rely solely on geometric features, neglecting the principles of protein-ligand binding. This can lead to overfitting, resulting in models that perform poorly on independent datasets and ultimately reducing their usefulness in real drug development. To address this issue, we propose SPIN, a model designed to achieve superior generalization by incorporating various inductive biases applicable to this task, beyond merely training on empirical data from datasets. For prediction, we defined two types of inductive biases: a geometric perspective that maintains consistent binding affinity predictions regardless of the complexs rotations and translations, and a physicochemical perspective that necessitates minimal binding free energy along their reaction coordinate for effective protein-ligand binding. These prior knowledge inputs enable the SPIN to outperform comparative models in benchmark sets such as CASF-2016 and CSAR HiQ. Furthermore, we demonstrated the practicality of our model through virtual screening experiments and validated the reliability and potential of our proposed model based on experiments assessing its interpretability., Comment: Accepted to ECAI 2024

The discharge summary is a one of critical documents in the patient journey, encompassing all events experienced during hospitalization, including multiple visits, medications, tests, surgery/procedures, and admissions/discharge. Providing a summary of the patient's progress is crucial, as it significantly influences future care and planning. Consequently, clinicians face the laborious and resource-intensive task of manually collecting, organizing, and combining all the necessary data for a discharge summary. Therefore, we propose "NOTE", which stands for "Notable generation Of patient Text summaries through an Efficient approach based on direct preference optimization". NOTE is based on Medical Information Mart for Intensive Care- III dataset and summarizes a single hospitalization of a patient. Patient events are sequentially combined and used to generate a discharge summary for each hospitalization. In the present circumstances, large language models' application programming interfaces (LLMs' APIs) are widely available, but importing and exporting medical data presents significant challenges due to privacy protection policies in healthcare institutions. Moreover, to ensure optimal performance, it is essential to implement a lightweight model for internal server or program within the hospital. Therefore, we utilized DPO and parameter efficient fine tuning (PEFT) techniques to apply a fine-tuning method that guarantees superior performance. To demonstrate the practical application of the developed NOTE, we provide a webpage-based demonstration software. In the future, we will aim to deploy the software available for actual use by clinicians in hospital. NOTE can be utilized to generate various summaries not only discharge summaries but also throughout a patient's journey, thereby alleviating the labor-intensive workload of clinicians and aiming for increased efficiency., Comment: 13 pages, 3 figures, 5 tables

Understanding the transport behavior of an electronic system under the influence of a magnetic field remains a key subject in condensed matter physics. Particularly in topological materials, their nonvanishing Berry curvature can lead to many interesting phenomena in magnetotransport owing to the coupling between the magnetic field and Berry curvature. By fully incorporating both the field-driven anisotropy and inherent anisotropy in the band dispersion, we study the semiclassical Boltzmann magnetotransport theory in topological materials with a nonvanishing Berry curvature. We show that as a solution to the Boltzmann transport equation the effective mean-free-path vector is given by the integral equation, including the effective velocity arising from the coupling between the magnetic field, Berry curvature and mobility. We also calculate the conductivity of Weyl semimetals with an isotropic energy dispersion, and find that the coupling between the magnetic field and Berry curvature induces anisotropy in the relaxation time, showing a substantial deviation from the result obtained assuming a constant relaxation time., Comment: 19 pages, 3 figures

Vicarious learning is a vital component of organizational learning. We theorize and model two fundamental processes underlying vicarious learning: observation of actions (learning what they do) vs. belief sharing (learning what they think). The analysis of our model points to three key insights. First, vicarious learning through either process is beneficial even when no agent in a system of vicarious learners begins with a knowledge advantage. Second, vicarious learning through belief sharing is not universally better than mutual observation of actions and outcomes. Specifically, enabling mutual observability of actions and outcomes is superior to sharing of beliefs when the task environment features few alternatives with large differences in their value and there are no time pressures. Third, symmetry in vicarious learning in fact adversely affects belief sharing but improves observational learning. All three results are shown to be the consequence of how vicarious learning affects self-confirming biased beliefs.

Black phosphorus (BP), a two-dimensional (2D) van der Waals layered material composed of phosphorus atoms, has been one of the most actively studied 2D materials in recent years due to its tunable energy band gap (tunable even to a negative value) and its highly anisotropic electronic structure. Depending on the sign of the band gap tuning parameter, few-layer BP can be in a gapped insulator phase, gapless Dirac semimetal phase, or gapless semi-Dirac transition point between the two phases. Using the fully anisotropic multiband Boltzmann transport theory, we systematically study the dc conductivity of few-layer BP as a function of the carrier density and temperature by varying the band gap tuning parameter, and determine the characteristic density and temperature dependence corresponding to each phase.

We theoretically investigate the temperature-dependent static susceptibility and long-range magnetic coupling of three-dimensional (3D) chiral gapless electron-hole systems (semimetals) with arbitrary band dispersion [i.e., $\varepsilon(k) \sim k^N$, where $k$ is the wave vector and $N$ is a positive integer]. We study the magnetic properties of these systems in the presence of dilute random magnetic impurities. Assuming carrier-mediated Ruderman-Kittel-Kasuya-Yosida indirect exchange interaction, we find that the magnetic ordering of intrinsic 3D chiral semimetals in the presence of dilute magnetic impurities is ferromagnetic for all values of $N$. Using finite-temperature self-consistent field approximation, we calculate the ferromagnetic transition temperature ($T_{\rm c}$). We find that $T_{\rm c}$ increases with increasing $N$ due to the enhanced density of states, and the calculated $T_{\rm c}$ is experimentally accessible assuming reasonable coupling between the magnetic impurities and itinerant carriers., Comment: 6 pages, 4 figures

Multi-Weyl semimetals (m-WSMs) are a new type of Weyl semimetal that have linear dispersion along one symmetry direction but anisotropic non-linear dispersion along the two transverse directions with a topological charge larger than one. Using the Boltzmann transport theory and fully incorporating the anisotropy of the system, we study the DC conductivity as a function of carrier density and temperature. We find that the characteristic density and temperature dependence of the transport coefficients at the level of Boltzmann theory are controlled by the topological charge of the multi-Weyl point and distinguish m-WSMs from their linear Weyl counterparts., Comment: 5 pages, 4 figures + supplementary material (10 pages)