001 QEGT-Diff: Quaternion-equivariant graph transformer for diffusion-based molecular generation Semantic Scholar Paper Meiling Xu, Haoyuan Song et al. Oct 1 002 An integrated machine learning and computational framework with experimental validation for the identification of novel CXCR4 inhibitors. Semantic Scholar Paper M. Wani, Pooja Kumari et al. Sep 5 003 From graphs to tokens: Substructure-aware molecular representation for large language models Semantic Scholar Paper Runze Wang, Zijie Xing et al. Sep 1 004 Hybrid fractional-order physics-informed neural network and reinforcement learning framework with blockchain for dynamic optimization of flux, fouling and heavy metal rejection in metal foam-enhanced direct contact membrane distillation systems Semantic Scholar Paper Reza Shahouni, Moslem Abrofarakh Sep 1 005 Medium-aware multi-task learning for robust bacterial identification using Raman spectroscopy. Semantic Scholar Paper Weibiao Shi, Hao Xie et al. Sep 1 006 Hybrid ML-driven simulation exploring the fate of environmentally relevant nanoplastics in complex aqueous matrices: Mechanistic insight into colloidal behavior via explainable AI. Semantic Scholar Paper Mohmmed Talib, Aniket Choudhary et al. Aug 15 007 Application of hyperspectral super-resolution reconstruction based on multi-scan clustering-guided Mamba for adulteration detection of whey protein powder Semantic Scholar Paper Ailing Tan, Zixuan Zhang et al. Aug 1 008 Drug solubility in mono-solvents at different temperatures: Simulation using artificial intelligence based models Semantic Scholar Paper Vahid Jouyban-Gharamaleki, D. Makarov et al. Aug 1 009 Multi-scale wavelet low-frequency fusion network for particle image segmentation and size analysis of diammonium phosphate Semantic Scholar Paper Yonghao Liu, Xun Lang et al. Aug 1 010 Zernike-aware neural networks for accurate wafer map prediction in chemical vapor deposition processes Semantic Scholar Paper Jaewon Jang, Taegeun Kim et al. Aug 1 011 CSU-EP: Contrastive Learning for Unifying Experimental and Predicted EI-MS Spectra. Semantic Scholar Paper Ting Xie, Yaoyu Zhuang et al. Jul 20 012 MSstatsQC-ML: A Supervised Machine Learning Approach to Monitor System Suitability and Quality Control in Mass Spectrometry-Based Proteomics. Semantic Scholar Paper Eralp Doğu, Shantam Gupta et al. Jul 20 013 Self-Supervised Learning for Molecular Property Prediction: Methods, Multimodal Insights, and Benchmark Comparisons. Semantic Scholar Paper Shuning Yang, Lei Deng Jul 20 014 Tabular Foundation Models for Environmental Quantitative Structure-Activity Relationship: Robust Prediction with Imperfect Data. Semantic Scholar Paper Hanle Lin, Hao Wen et al. Jul 20 015 Deep Learning-Based Prediction of Drug Bitterness Using Molecular Structures. Semantic Scholar Paper Hiroaki Iwata, Soyoka Tanihata et al. Jul 19 016 DeepHeptox: An Interpretable Deep Learning Model for Multi-Endpoint Hepatotoxicity Prediction of Chemical Compounds. Semantic Scholar Paper Ming Luo, Qinghua Wang et al. Jul 19 017 Symbolic and domain-generalized machine learning for interpretable solubility modeling in supercritical CO₂. Semantic Scholar Paper Sameer Alshehri, Mahboubeh Pishnamazi Jul 19 018 ClipMol: A Molecular Representation Learning Framework for CCS Prediction via SMILES-InChI Dual-View Chemical Language Alignment. Semantic Scholar Paper Shengcai Shen, Chaoting Shi et al. Jul 18 019 Enhancing virtual screening of cystathionine β-synthase inhibitors: benchmarking target-specific machine-learning scoring functions against state-of-the-art AI docking and co-folding approaches. Semantic Scholar Paper Cao-Minh Truong, Van-Thinh To et al. Jul 18 020 Integrating chemical priors and physical laws to mitigate hallucinations in structure-based drug design. Semantic Scholar Paper Zhongyu Liu, Yadong Liu et al. Jul 18 021 Random Forest Modeling to Predict Small Molecule Accumulation in Gram-Negative Bacteria. Semantic Scholar Paper Blake R Levy, P. Hergenrother Jul 18 022 Nonadiabatic excited-state dynamics with quantum Monte Carlo-trained machine learning: azomethane as a stringent test arXiv Paper Alfonso Annarelli, Emiel Slootman et al. Jul 17 023 A deep learning architecture for combining and imputing heterogeneous metabolomics datasets. Semantic Scholar Paper Sadi Celik, Barış Can et al. Jul 16 024 Deep generative models for 3D structure-based drug design and molecular optimisation: a comprehensive survey Semantic Scholar Paper Yin Zhang, Yuyouqiang Fu et al. Jul 16 025 Familywise Feature Importance Stability in Chemical and Materials Machine Learning. Semantic Scholar Paper Ruilin Lai, Xiaotong Liu et al. Jul 16 026 HELMify: A Hybrid Rule- and LLM-Based Generator of Peptide Monomer HELM Names. Semantic Scholar Paper Robert P. Sheridan, Rajvi Shah et al. Jul 16 027 Learning Diffusion from Sparse Data: A Machine-Learning Bridge between Molecular Motion and Macroscopic Transport. Semantic Scholar Paper Hojin Jung, Su-min Song et al. Jul 16 028 MInt-HDX: Leveraging Hydrogen-Deuterium Exchange Mass Spectrometry and Machine-Learning to Improve Protein-Ligand Docking Semantic Scholar Paper Vincent M. Lowe, Ally K. Smith et al. Jul 16 029 RetroAgent: Harnessing LLMs to Search Over Structured Memory for Agentic Retrosynthesis Planning arXiv Paper Yanqiao Zhu, Jingru Gan et al. Jul 16 030 Δ-Machine learning for coupled potential energy surfaces: application to the three-state coupled Cl2O+ and four-state coupled ArNO+ systems. Semantic Scholar Paper Jiawen Liu, Siting Hou et al. Jul 16 031 A Tutorial on Dimensionality Reduction and Clustering for Molecular Dynamics Trajectories: From Linear Algorithms to Deep Learning. Semantic Scholar Paper Xinyan Wu, Zhiteng Zhang et al. Jul 15 032 Artificial Intelligence (AI): Some fundamentals to know its place and potential in forensic toxicology. Semantic Scholar Paper B. Desharnais, Tyler Devincenzi Jul 15 033 Can Large Language Models Translate MS/MS into Molecular Caption? Semantic Scholar Paper Menglin Zhou, Chenhao Gong et al. Jul 15 034 Discovering interpretable drug formulation behavior patterns via a mechanistic-augmented conditional variational autoencoder. Semantic Scholar Paper El-Sayed Khafagy, Amr Selim Abu Lila et al. Jul 15 035 Gradient-Guided Graph Contrastive Learning for Mass Spectrometry-Based Proteomics Clustering. Semantic Scholar Paper Yan Liu, Tai-Yuan Xia et al. Jul 15 036 HELM-BERT: Topology-Aware Representations for Chemically Modified Peptides. Semantic Scholar Paper Seungeon Lee, Takuto Koyama et al. Jul 15 037 How Well Can Frontier Large Language Models Generate Structures? High Quality Prediction of Molecular Geometries with Help from Fine-Tuning arXiv Paper Joe Cavanagh, Jonathan Arnold et al. Jul 15 038 Deep learning-driven discovery of anti-metastatic phytochemicals targeting MMP-1 in breast cancer via advanced contrastive learning and structural attention. Semantic Scholar Paper V. S. Priya, S. Mariaamalraj et al. Jul 14 039 Group-cross-validated machine learning benchmarking of a Pd-CsW1.6O6/g-C3N5 photocatalyst demonstrates the need for designed experiments in multi-objective optimisation. Semantic Scholar Paper V. Velarasan, P. Puviarasu et al. Jul 14 040 Improving Molecular Property Prediction in Small Language Models Using Graph-based Tools arXiv Paper K. Bougiatiotis, Dimitrios Kelesis et al. Jul 14 041 Learning Mechanistic Reasoning for Chemical Reactions with Large Language Models arXiv Paper Xingyu Dang, Haocheng Tang et al. Jul 14 042 MolMAE: A Surface-Centric Multimodal Masked Autoencoder for Molecular Representation Learning Semantic Scholar Paper Jiaqing Li Jul 14 043 SinAE: A Single-Architecture Flow-Matching Autoencoder for Cross-Domain Atomic Systems arXiv Paper Yuxuan Ren, Fan Yang et al. Jul 14 044 Adapting Evidential Neural Networks to Test-Time Neighbor Fusion Improves Molecular Property Prediction arXiv Paper Cameron Gruich, Weichi Yao et al. Jul 13 045 Are LLMs Ready for Scientific Discovery? A Capability-Oriented Benchmark for AI Scientists arXiv Paper Chuhan Shi, Xiaoquan Ren et al. Jul 13 046 Artificial Intelligence-Enhanced Lateral Flow Assays: Applications, Advantages, and Future Perspective. Semantic Scholar Paper Zhou Liu, Hao Jiang et al. Jul 13 047 CatRetriever: Contrastive Representation Learning for Slab-to-Bulk Retrieval in Generative Catalyst Discovery arXiv Paper Jungho Oh, Woosung Kim et al. Jul 13 048 Deep Learning Models Capture Umbrella Sampling-Derived Energetic Trends: A Troponin C Case Study. Semantic Scholar Paper Akshaya Narayanasamy, Rocco Moretti et al. Jul 13 049 Deep learning-empowered Raman spectroscopy for gastric cancer diagnosis: a review of data pipelines and algorithms. Semantic Scholar Paper Mingkun Wang, Wenbo Mo et al. Jul 13 050 Insights into the Indexing of Powder X-ray Diffraction from a Robust Transformer Deep Learning. Semantic Scholar Paper Ke Shu, Wei-Xin Yan et al. Jul 13 051 Integrating Solution Physical Properties into Zeolite Synthesis Prediction via Causal Machine Learning. Semantic Scholar Paper Xuewei Gu, Jinying Wu et al. Jul 13 052 Machine Learning-Driven Discovery of Sustainable Ionic Liquids for CO2 Capture from Large Chemical Spaces. Semantic Scholar Paper Yushan Chen, Yongsheng Chen Jul 13 053 Meta-learning GNN with MD-informed attention for cross-species prediction of phosphoinositide-dependent kinase-1 (PdK1) inhibitors in termite control Semantic Scholar Paper Haroon Jul 13 054 Reactive Chemistry at the Unrestricted Coupled Cluster Level: High-Throughput Calculations for Training Machine Learning Potentials. Semantic Scholar Paper Alice E. A. Allen, Rui Li et al. Jul 13 055 Autonomous Transition State Search with Soft Actor-Critic Reinforcement Learning arXiv Paper Utham Suresh, Konstantinos D. Vogiatzis Jul 12 056 Combined Molecular Fingerprint and Descriptor Features Enable Classical Machine Learning to Match Deep Learning Performance Across the Tox21 Toxicity Panel. Semantic Scholar Paper Oluwaseun E. Agboola, Samuel S Agboola et al. Jul 12 057 Knowledge-Based Feature Selection Substantially Enhances Data-Driven Wastewater Treatment Modeling. Semantic Scholar Paper Senyuan Gu, Shuting Wang et al. Jul 12 058 Large language model agents accelerate inverse design of metal-organic frameworks for gas separation arXiv Paper Zhaolin Hu, Hehe Fan et al. Jul 12 059 Transferable Implicit Solvent Machine Learning Potential for Drugs and Proteins Approaching Ab Initio Accuracy arXiv Paper Jan Eckwert, J. Zavadlav Jul 12 060 Can LLMs Solve Solubility Tasks? The SoluBench Benchmark for Pure and Mixed Solvent Systems. Semantic Scholar Paper Lev Krasnov, S. Tatarin et al. Jul 11