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Chemistry

Working Paper

Comparative Evaluation of Molecular Generation Methods for Bioactive Compound Design: A Rigorous Statistical Benchmark Across Drug, Agrochemical, and Small Molecule Datasets

Syaiful Bachri Mustamin, Fitri Handayani Hamid

Version 1 posted 19 December 2025

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Chemistry

Working Paper

3-center-3-electron σ-Adduct Enables Silyl Radical Transfer Below the Minimum Barrier for Silyl Radical Formation

Zihang Qiu, Paolo Cleto Bruzzese, Zikuan Wang, Hao Deng, Markus Leutzsch, Christophe Farès, Sonia Chabbra, Frank Neese, Alexander Schnegg, Constanze Neumann

Version 2 posted 30 December 2024

784

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Chemistry

Working Paper

B-N Fused Anthracene as Functional Linker for π-Extended Viologens: Near-IR Emission and Electrochromism

Rajendra Prasad Nandi, Jingyao Zuo, Frieder Jaekle

Version 1 posted 30 September 2025

352

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Chemistry

Working Paper

Tuning Connectivity in Hybrid Organic-Inorganic Antimony Halides through Reactant Concentration Effects

Jakob Blahusch, Julia Rauh, Petra Rovo, Igor Moudrakovski, Douglas H. Fabini, Bettina V. Lotsch

Version 1 posted 16 December 2025

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Chemistry

Working Paper

Fast Prediction of Complex Molecular Crystals by Sensible Selection of Asymmetric Units

Jordan Dorrell, Graeme Day

Version 1 posted 16 December 2025

103

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Chemistry

Working Paper

Beyond Prediction: Mechanistic Elucidation of Molecular Drivers for Aqueous Solubility Using Interpretable Machine Learning

Ali Afshari

Version 1 posted 30 September 2025

133

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Computer Science

Working Paper

The General Constraining Arguments of Artificial General Intelligence and the Prospects of Robust Alignment

Serge Dolgikh

Version 1 posted 21 January 2025

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Chemistry

Working Paper

Molecular Glue-Augmented E2-Ubiquitin Recognition from A Computational Approach

Danial Muhammad, Wei Xia, Musheng Wang, Zhaoxi Sun, John Z. H. Zhang

Version 1 posted 21 January 2025

582

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Chemistry

Working Paper

Reconfigurable Photoflow Reactor for Enhanced Optimization of The Aerobic Oxidative Coupling of 2-phenylbenzoic Acid

Florian Sommer, Tobias Freidl, Christian Koller, Malek Ibrahim

Version 1 posted 27 December 2024

264

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Chemistry

Working Paper

Cloud Synthesis: A Global Close-Loop Feedback Powered by Autonomous AI-Driven Catalyst Design Agent

Di Zhang, Xue Jia, Heng Liu, Yuhang Wang, Songbo Ye, Qiuling Jiang, Yuan Wang, Linda Zhang, Li Wei, Weijie Yang, Haoxiang Xu, Daojian Cheng, Yusuke Hashimoto, Takaaki Tomai, Hao Li

Version 1 posted 30 December 2024

353

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39918 results (no filters selected)

Comparative Evaluation of Molecular Generation Methods for Bioactive Compound Design: A Rigorous Statistical Benchmark Across Drug, Agrochemical, and Small Molecule Datasets

3-center-3-electron σ-Adduct Enables Silyl Radical Transfer Below the Minimum Barrier for Silyl Radical Formation

B-N Fused Anthracene as Functional Linker for π-Extended Viologens: Near-IR Emission and Electrochromism

Tuning Connectivity in Hybrid Organic-Inorganic Antimony Halides through Reactant Concentration Effects

Fast Prediction of Complex Molecular Crystals by Sensible Selection of Asymmetric Units

Beyond Prediction: Mechanistic Elucidation of Molecular Drivers for Aqueous Solubility Using Interpretable Machine Learning

The General Constraining Arguments of Artificial General Intelligence and the Prospects of Robust Alignment

Molecular Glue-Augmented E2-Ubiquitin Recognition from A Computational Approach

Reconfigurable Photoflow Reactor for Enhanced Optimization of The Aerobic Oxidative Coupling of 2-phenylbenzoic Acid

Cloud Synthesis: A Global Close-Loop Feedback Powered by Autonomous AI-Driven Catalyst Design Agent