Automating Computational Chemistry Workflows via OpenClaw and Domain-Specific Skills
Mingwei Ding, Chen Huang, Yibo Hu, Yifan Li, Zitian Lu, Xingtai Yu, Duo Zhang, Wenxi Zhai, Tong Zhu, Qiangqiang Gu, Jinzhe Zeng
https://arxiv.org/abs/2603.25522 https://arxiv.org/pdf/2603.25522 https://arxiv.org/html/2603.25522
arXiv:2603.25522v1 Announce Type: new
Abstract: Automating multistep computational chemistry tasks remains challenging because reasoning, workflow specification, software execution, and high-performance computing (HPC) execution are often tightly coupled. We demonstrate a decoupled agent-skill design for computational chemistry automation leveraging OpenClaw. Specifically, OpenClaw provides centralized control and supervision; schema-defined planning skills translate scientific goals into executable task specifications; domain skills encapsulate specific computational chemistry procedures; and DPDispatcher manages job execution across heterogeneous HPC environments. In a molecular dynamics (MD) case study of methane oxidation, the system completed cross-tool execution, bounded recovery from runtime failures, and reaction network extraction, illustrating a scalable and maintainable approach to multistep computational chemistry automation.
toXiv_bot_toot
Replaced article(s) found for cs.LG. https://arxiv.org/list/cs.LG/new
[5/6]:
- Watermarking Degrades Alignment in Language Models: Analysis and Mitigation
Apurv Verma, NhatHai Phan, Shubhendu Trivedi
https://arxiv.org/abs/2506.04462 https://mastoxiv.page/@arXiv_csCL_bot/114635190037336859
- Sensory-Motor Control with Large Language Models via Iterative Policy Refinement
J\^onata Tyska Carvalho, Stefano Nolfi
https://arxiv.org/abs/2506.04867 https://mastoxiv.page/@arXiv_csAI_bot/114635187854195641
- ICE-ID: A Novel Historical Census Dataset for Longitudinal Identity Resolution
de Carvalho, Popov, Kaatee, Correia, Th\'orisson, Li, Bj\"ornsson, Sigur{\dh}arson, Dibangoye
https://arxiv.org/abs/2506.13792 https://mastoxiv.page/@arXiv_csAI_bot/114703312162525342
- Feedback-driven recurrent quantum neural network universality
Lukas Gonon, Rodrigo Mart\'inez-Pe\~na, Juan-Pablo Ortega
https://arxiv.org/abs/2506.16332 https://mastoxiv.page/@arXiv_quantph_bot/114732532383196043
- Programming by Backprop: An Instruction is Worth 100 Examples When Finetuning LLMs
Cook, Sapora, Ahmadian, Khan, Rocktaschel, Foerster, Ruis
https://arxiv.org/abs/2506.18777 https://mastoxiv.page/@arXiv_csAI_bot/114738213040759661
- Stochastic Quantum Spiking Neural Networks with Quantum Memory and Local Learning
Jiechen Chen, Bipin Rajendran, Osvaldo Simeone
https://arxiv.org/abs/2506.21324 https://mastoxiv.page/@arXiv_csNE_bot/114754367612728319
- Enjoying Non-linearity in Multinomial Logistic Bandits: A Minimax-Optimal Algorithm
Pierre Boudart (SIERRA), Pierre Gaillard (Thoth), Alessandro Rudi (PSL, DI-ENS, Inria)
https://arxiv.org/abs/2507.05306 https://mastoxiv.page/@arXiv_statML_bot/114822374525501660
- Characterizing State Space Model and Hybrid Language Model Performance with Long Context
Saptarshi Mitra, Rachid Karami, Haocheng Xu, Sitao Huang, Hyoukjun Kwon
https://arxiv.org/abs/2507.12442 https://mastoxiv.page/@arXiv_csAR_bot/114867589638074984
- Is Exchangeability better than I.I.D to handle Data Distribution Shifts while Pooling Data for Da...
Ayush Roy, Samin Enam, Jun Xia, Won Hwa Kim, Vishnu Suresh Lokhande
https://arxiv.org/abs/2507.19575 https://mastoxiv.page/@arXiv_csCV_bot/114935399825741861
- TASER: Table Agents for Schema-guided Extraction and Recommendation
Nicole Cho, Kirsty Fielding, William Watson, Sumitra Ganesh, Manuela Veloso
https://arxiv.org/abs/2508.13404 https://mastoxiv.page/@arXiv_csAI_bot/115060386723032051
- Morphology-Aware Peptide Discovery via Masked Conditional Generative Modeling
Nuno Costa, Julija Zavadlav
https://arxiv.org/abs/2509.02060 https://mastoxiv.page/@arXiv_qbioBM_bot/115139546511384706
- PCPO: Proportionate Credit Policy Optimization for Aligning Image Generation Models
Jeongjae Lee, Jong Chul Ye
https://arxiv.org/abs/2509.25774 https://mastoxiv.page/@arXiv_csCV_bot/115298580419859537
- Multi-hop Deep Joint Source-Channel Coding with Deep Hash Distillation for Semantically Aligned I...
Didrik Bergstr\"om, Deniz G\"und\"uz, Onur G\"unl\"u
https://arxiv.org/abs/2510.06868 https://mastoxiv.page/@arXiv_csIT_bot/115343320768797486
- MoMaGen: Generating Demonstrations under Soft and Hard Constraints for Multi-Step Bimanual Mobile...
Chengshu Li, et al.
https://arxiv.org/abs/2510.18316 https://mastoxiv.page/@arXiv_csRO_bot/115416889485910123
- A Spectral Framework for Graph Neural Operators: Convergence Guarantees and Tradeoffs
Roxanne Holden, Luana Ruiz
https://arxiv.org/abs/2510.20954 https://mastoxiv.page/@arXiv_statML_bot/115445273121677005
- Breaking Agent Backbones: Evaluating the Security of Backbone LLMs in AI Agents
Bazinska, Mathys, Casucci, Rojas-Carulla, Davies, Souly, Pfister
https://arxiv.org/abs/2510.22620 https://mastoxiv.page/@arXiv_csCR_bot/115451397563132982
- Uncertainty Calibration of Multi-Label Bird Sound Classifiers
Raphael Schwinger, Ben McEwen, Vincent S. Kather, Ren\'e Heinrich, Lukas Rauch, Sven Tomforde
https://arxiv.org/abs/2511.08261 https://mastoxiv.page/@arXiv_csSD_bot/115535982708483824
- Two-dimensional RMSD projections for reaction path visualization and validation
Rohit Goswami (Institute IMX and Lab-COSMO, \'Ecole polytechnique f\'ed\'erale de Lausanne)
https://arxiv.org/abs/2512.07329 https://mastoxiv.page/@arXiv_physicschemph_bot/115688910885717951
- Distribution-informed Online Conformal Prediction
Dongjian Hu, Junxi Wu, Shu-Tao Xia, Changliang Zou
https://arxiv.org/abs/2512.07770 https://mastoxiv.page/@arXiv_statML_bot/115689281155541568
- Coupling Experts and Routers in Mixture-of-Experts via an Auxiliary Loss
Ang Lv, Jin Ma, Yiyuan Ma, Siyuan Qiao
https://arxiv.org/abs/2512.23447 https://mastoxiv.page/@arXiv_csCL_bot/115808311310246601
toXiv_bot_toot
@arXiv_physicschemph_bot@mastoxiv.page