ReactionAtlas: Ab origine exploration of chemical reaction networks with machine learning
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arXiv:2606.30778v1 Announce Type: new Abstract: Mapping a chemical reaction network, the graph of minima and transition states (TS) and the elementary reactions connecting them, is the natural language of chemistry, from catalysis to combustion to the origin of life. Constructing such a reaction network for a given chemistry has been impractical: it requires finding and characterizing tens of thousands of TS, a task for which traditional methods such as density functional theory (DFT) are…
1Key Takeaways
- arXiv:2606.30778v1 Announce Type: new Abstract: Mapping a chemical reaction network, the graph of minima and transition states (TS) and the elementary reactions connecting them, is the natural language of chemistry, from catalysis to combustion to the origin of life.
- Constructing such a reaction network for a given chemistry has been impractical: it requires finding and characterizing tens of thousands of TS, a task for which traditional methods such as density functional theory (DFT) are….
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3Why it matters
Research breakthroughs often arrive in products months later—early signals matter for strategy. arXiv ML reports that arXiv:2606.30778v1 Announce Type: new Abstract: Mapping a chemical reaction network, the graph of minima and transition states (TS) and the elementary reactions connecting them, is the natural language of chemistry, from catalysis to combustion to the origin of life.
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