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large language models

2,652 papers

Assessing mentalization in humans and large language models

Different capacities for mentalization across LLMs are demonstrated, and cognitive computational modeling is highlighted as a formal method for assessing comparative intelligence across humans and machines.

Aamir Sohail, Xintong Zhong, Arkady Konovalov et al. · 0 citations
#large language models Review Sep 2026

The Rise of Artificial Intelligence in Oncology: Opportunities, Challenges, and Future Directions

Overall, AI is becoming an integral component of modern oncology, particularly radiation oncology, and its successful integration into routine clinical practice will require robust validation, transparent governance, equitable implementation, and continued clinician oversight to ensure safe, effective, and patient-cent...

K. Rastogi · 0 citations

Evaluating and Mitigating the Misguidance Effect of Buggy Code in LLM-Generated Unit Tests

A specification-based unit test generation paradigm that replaces the code under test in the prompt with an LLM-generated specification docstring is introduced, showing that this paradigm effectively reduces misguided tests while substantially increasing effective tests, improves multi-round, feedback-driven test gener...

Junda Zhao, Shurui Zhou, Eldan Cohen · 1 citation

Precision Design of Fluorogenic Probes via Orthogonal Tuning of Binding and Photophysics for Isoform-Selective ALDH2 Imaging.

A5 is developed, a fluorogenic substrate for aldehyde dehydrogenase 2 (ALDH2) that exhibits high isoform selectivity and a >240-fold signal enhancement over the standard NADH assay, and enables quantitative imaging of ALDH2 activity across multiple biological scales.

Rongrong Tao, Yu Chen, Taorui Yang et al. · 4 citations

LumiCharge: Spherical Harmonic Convolutional Networks for Atomic Charge Prediction in Drug Discovery.

This work proposes LumiCharge, a novel atomic charge prediction framework that incorporates high-order spherical harmonics convolutions and explicitly models multibody interactions, and demonstrates exceptional extrapolation capability and robustness across molecules of varying sizes, effectively overcoming the limitat...

Qun Su, Hui Zhang, Qiaolin Gou et al. · 2 citations

PepBAN: A Deep Learning Framework with Bilinear Attention and Adversarial Learning for Peptide-Protein Interaction Prediction

PepBAN is introduced, a deep learning framework for modeling PepPI predictions that effectively learns the pattern of pairwise local interactions, enables the identification of key residues participating in the peptide-protein interactions, and offers an intuitive approach to interpret the underlying mechanisms of PepP...

Shuaiyan Li, Xiaorui Wang, Yuchen Zhu et al. · 4 citations

Discovery of N-(thiazol-2-yl) Furanamide Derivatives as Potent Orally Efficacious AR Antagonists with Low BBB Permeability.

Resistance-conferring mutations in the androgen receptor (AR) ligand-binding pocket (LBP) compromise the effectiveness of clinically approved orthosteric AR antagonists. Targeting the dimerization interface pocket (DIP) of AR presents a promising therapeutic approach. In this study, we report the design and optimizatio...

Jin-Biao Liao, J. Liao, Yanzhen Yu et al. · 1 citation
#computer vision Oct 2025

Allosteric Cooperativity Mechanism Investigation of Orthosteric and Allosteric Ligands in Modulating AR Activity: A Molecular Dynamics Study

Results indicate that BF3 antagonists can synergize with the LBP antagonist to amplify conformational flexibility in H12 and induce anticorrelated dynamics of H12 with H3 and H4, suggesting a promising avenue for enhancing the efficacy and overcoming the resistance in castration-resistant prostate cancer treatment.

Xiaotian Kong, Yushan Zou, Peng Cao et al. · 1 citation

ChargeNet: E(3) Equivariant Graph Attention Network for Atomic Charge Prediction

This work introduces an advanced equivariant graph attention neural network specifically engineered to model long-range atomic electrostatic interactions with high precision, and improves the model's accuracy, generalization, and robustness in complex scenarios.

Qiaolin Gou, Qun Su, Ji-Ke Wang et al. · 1 citation

PepPCBench is a Comprehensive Benchmarking Framework for Protein-Peptide Complex Structure Prediction

PepPCBench enables a robust evaluation of PFNN-based methods and supports their continued development for peptide-protein structure prediction, and highlights the influence of peptide length, conformational flexibility, and training set similarity on prediction accuracy.

Si-Long Zhai, Huifeng Zhao, Ji-Ke Wang et al. · 13 citations · ⚡1

CarsiDock-Cov: A deep learning-guided approach for automated covalent docking and screening

CarsiDock-Cov is presented, a new paradigm distinguishing itself as the first deep learning (DL)-guided approach for covalent docking, offering an automated and efficient solution that shows considerable promise for accelerating covalent drug discovery and design.

Chao Shen, Hongyan Du, Xujun Zhang et al. · 12 citations

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