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| Paper | Published | Area | Tags | Intel | Citations |
|---|---|---|---|---|---|
Search and browse arXiv CS/AI/ML papers, enriched with AI-generated insights.
Generate novel research ideas grounded in real arXiv papers with Brainstorm.
| Paper | Published | Area | Tags | Intel | Citations |
|---|---|---|---|---|---|
Search and browse arXiv CS/AI/ML papers, enriched with AI-generated insights.
Generate novel research ideas grounded in real arXiv papers with Brainstorm.
| Paper | Published | Area | Tags | Intel | Citations |
|---|---|---|---|---|---|
Showing 1-23 of 23 papers (page 1 of 1)路 34 ms
| Paper | Published | Area | Tags | Intel | Citations |
|---|---|---|---|---|---|
| MAST: Motif-Augmented Diffusion with Search Tree for Spectroscopic Molecular Structure Elucidation Chenghao Jia, Hong Chang, Mengdi Liu, Shiguang Shan Published: 2026-10-08Area: physics.chem-phCitations: 15 Tags: ai-safety, physicschem-ph, preprint | 2026-10-08 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E6 / R5 (92%) | 15 |
| LLM-Assisted Generation of Transparent, Open-Source Multiphysics Models of Electrochemical Devices Eric W. Lees, Justin C. Bui, Maya F. Schuchert, Sebastian Castro Published: 2026-10-07Area: physics.chem-phCitations: - Tags: ai-safety, physicschem-ph, preprint | 2026-10-07 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E8 / R5 (94%) | - |
| Equivariant Flow Matching for Electron Density Prediction Chengdong Wang, Chenxing Liang, Shuiwang Ji, Xiaofeng Qian Published: 2026-10-02Area: physics.chem-phCitations: - Tags: ai-safety, physicschem-ph, preprint | 2026-10-02 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E10 / R7 (91%) | - |
| RxnOptBench: Benchmarking LLMs for Reaction-Condition Optimization in Organic Methodology Boyu Zhu, Conghui He, Haote Yang, Jiahe Song Published: 2026-09-29Area: physics.chem-phCitations: - Tags: ai-safety, physicschem-ph, preprint | 2026-09-29 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E13 / R12 (91%) | - |
| Rachel: A general-purpose language model directs and revises retrosynthetic routes Chen Qi, Da Han, Guangyong Chen, Qisheng Li Published: 2026-09-20Area: physics.chem-phCitations: - Tags: ai-safety, physicschem-ph, preprint | 2026-09-20 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E12 / R9 (92%) | - |
| QALPA: Property-guided diffusion modeling for efficient exploration of chemical spaces of flexible molecules Julian Cremer, Leonardo Medrano Sandonas, Michael Hanna, Zekiye Erarslan Published: 2026-09-15Area: physics.chem-phCitations: - Tags: ai-safety, physicschem-ph, preprint | 2026-09-15 | physics.chem-ph | ai-safety, physicschem-ph, preprint | - | - |
| HiPoly: a hierarchical polymer-native AI framework for property prediction and generative design Dasha Safarian, Gervasio Zaldivar, Ge Sun, Gustavo Perez Lemus Published: 2026-09-02Area: physics.chem-phCitations: 49 Tags: ai-safety, physicschem-ph, preprint | 2026-09-02 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E8 / R7 (91%) | 49 |
| Learning the Kohn-Sham map with neural operators for quasi-linear scaling density functional theory Anima Anandkumar, Danish Khan, Evan Xie, Maurice D. Hanisch Published: 2026-08-24Area: physics.chem-phCitations: - Tags: ai-safety, physicschem-ph, preprint | 2026-08-24 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E8 / R7 (92%) | - |
| Science Done on a Machine by a Machine: AI Agents in Computational Chemistry Arif Ullah, Hassan Nawaz, Pavlo O. Dral Published: 2026-08-19Area: physics.chem-phCitations: 120 Tags: ai-safety, physicschem-ph, preprint | 2026-08-19 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E10 / R6 (94%) | 120 |
| Coupled-cluster molecular properties across the main group that extrapolate beyond training size Avetik R. Harutyunyan, Bohan Li, Fang Liu, Hao Tang Published: 2026-08-18Area: physics.chem-phCitations: - Tags: ai-safety, physicschem-ph, preprint | 2026-08-18 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E10 / R10 (94%) | - |
| Reaction-Transformation-Aware Flow Matching for Generalizable Transition State Generation Bowen Li, Jie Zhao, Junchi Yan, Kaipeng Zeng Published: 2026-08-14Area: physics.chem-phCitations: - Tags: ai-safety, physicschem-ph, preprint | 2026-08-14 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E12 / R9 (92%) | - |
| Multi-Agent Closed-Loop Reasoning for Organic Structure Elucidation from Multimodal Spectra Bingsen Xue, Cheng Jin, Jiang Liu, Jianhao Zhang Published: 2026-08-12Area: physics.chem-phCitations: - Tags: ai-safety, physicschem-ph, preprint | 2026-08-12 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E25 / R26 (93%) | - |
| MDArena: Evaluating Coding Agents on Realistic Molecular Dynamics Workflows Eden James Gage, Jonathan David Colburn, Kevin Guan, Kyle Vaccaro Published: 2026-07-31Area: physics.chem-phCitations: - Tags: ai-safety, physicschem-ph, preprint | 2026-07-31 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E10 / R6 (92%) | - |
| Graph-Theoretic Neural Network Fragmentation with Covariant Direct Molecular Force Learning: Enabling Coupled-Cluster Accuracy AIMD for Fluxional Systems Srinivasan S. Iyengar, Xiao Zhu Published: 2026-07-23Area: physics.chem-phCitations: - Tags: ai-safety, physicschem-ph, preprint | 2026-07-23 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E10 / R9 (91%) | - |
| Reaction-network reasoning with frontier models for experimentally confirmed catalyst-selectivity hypotheses Anwesha Banerjee, Arnab Dutta, Chiezugolum Ijeoma Odilinye, Jesun Firoz Published: 2026-07-09Area: physics.chem-phCitations: 39 Tags: ai-safety, physicschem-ph, preprint | 2026-07-09 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E8 / R6 (94%) | 39 |
| Unsupervised Thermodynamics of Molecular Diffusion Models: Action-Operator Semantics and Auditable Free-Energy Readout Wenjie Xi Published: 2026-06-28Area: physics.chem-phCitations: - Tags: ai-safety, physicschem-ph, preprint | 2026-06-28 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E8 / R6 (98%) | - |
| Suiren-1.0 Technical Report: A Family of Molecular Foundation Models Chao Qu, Fenglei Cao, Junyi An, Li-Cheng Xu Published: 2026-03-23Area: physics.chem-phCitations: - Tags: ai-safety, physicschem-ph, preprint | 2026-03-23 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E6 / R3 (97%) | - |
| An SO(3)-equivariant reciprocal-space neural potential for long-range interactions Dongzhan Zhou, Lei Bai, Lingfeng Zhang, Luca Rossi Published: 2026-03-19Area: physics.chem-phCitations: - Tags: ai-safety, physicschem-ph, preprint | 2026-03-19 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E5 / R3 (95%) | - |
| An SO(3)-equivariant reciprocal-space neural potential for long-range interactions Dongzhan Zhou, Lei Bai, Linfeng Zhang, Luca Rossi Published: 2026-03-19Area: physics.chem-phCitations: - Tags: ai-safety, physicschem-ph, preprint | 2026-03-19 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E6 / R4 (94%) | - |
| Hybrid Quantum-Classical Encoding for Accurate Residue-Level pKa Prediction Tan Le, Van Le Published: 2026-03-09Area: physics.chem-phCitations: - Tags: ai-safety, physicschem-ph, preprint | 2026-03-09 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E5 / R3 (94%) | - |
| Uncovering sustainable personal care ingredient combinations using scientific modelling Christina Kohlmann, Sandip Bhattacharya, Vanessa da Silva Published: 2026-02-27Area: physics.chem-phCitations: 12 Tags: ai-safety, physicschem-ph, preprint | 2026-02-27 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E12 / R8 (89%) | 12 |
| Molecular Representations for AI in Chemistry and Materials Science: An NLP Perspective N. Sukumar, Pratiti Bhadra, Sanjanasri JP, Soman KP Published: 2026-02-24Area: physics.chem-phCitations: - Tags: ai-safety, physicschem-ph, preprint | 2026-02-24 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E8 / R10 (96%) | - |
| From Static Spectra to Operando Infrared Dynamics: Physics Informed Flow Modeling and a Benchmark Ben Fei, Hongbin Xu, Jiaying Lin, Shuquan Ye Published: 2026-02-20Area: physics.chem-phCitations: 15 Tags: ai-safety, physicschem-ph, preprint | 2026-02-20 | physics.chem-ph | ai-safety, physicschem-ph, preprint | E9 / R7 (94%) | 15 |