A comprehensive index of artificial intelligence and machine-learning research with AI-generated summaries, citation metrics, and direct links to papers and code.
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This paper provides a comprehensive overview of graph neural networks applied to materials science and chemistry, outlining potential tasks and methodologies.
Bing Yan, Gregory Wolfe, Stefano Martiniani, et al.
AskChem is a claim-centered infrastructure for chemistry literature search that converts papers into atomic, provenance-carrying claims, enabling cross-paper synthesis and grounding AI agents.
Karthikeyan Mohanraj, Bagavathy Shanmugam Karthikeyan, R.P. Vivek-Ananth, et al.
IMPPAT is a manually curated database of 1742 Indian medicinal plants, 9596 phytochemicals, and 1124 therapeutic uses, enabling computational drug discovery.
Jinlong Ru, Peng Li, Jinan Wang, et al.
TCMSP is a systems pharmacology database integrating pharmacochemistry, ADME properties, drug targets, diseases, and interaction networks for 499 Chinese herbs to accelerate drug discovery.
Arteum D. Bochevarov, Edward Harder, Thomas F. Hughes, et al.
Jaguar is a high-performance quantum chemistry software that uses pseudospectral approximation and parallelization for fast electronic structure predictions of medium to large molecular systems.
Antoine Daina, Olivier Michielin, Vincent Zoete
SwissADME is a free web tool providing fast predictive models for pharmacokinetics, drug-likeness, and medicinal chemistry friendliness of small molecules.
Mayk Caldas Ramos, Christopher J. Collison, Andrew Dickson White
This review surveys LLMs and autonomous agents in chemistry, covering molecule design, property prediction, synthesis optimization, and agent-based automation.
Kishor Bharti, Alba Cervera-Lierta, Thi Ha Kyaw, et al.
This review surveys algorithms and applications for noisy intermediate-scale quantum (NISQ) computers, covering many-body physics, chemistry, optimization, and machine learning.
Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng, et al.
This paper summarizes technical advances in the Q-Chem 5 quantum chemistry package, including new many-body methods, core-level spectroscopy tools, and high-performance computing capabilities.