did:plc:wfnfjnselgddbgo5u7kj52b2
- Reposted by did:plc:wfnfjnselgddbgo5u7kj52b2Predictive chemistry often struggles with scarce data. Surrogate models can help, but should we use their predicted QM descriptors or hidden embeddings? Chen & Stuyver show that hidden spaces usually win—faster, more robust, and data-efficient. pubs.rsc.org/en/content/a...
- New paper from our group out in JCTC! We introduce CYCLO70 — a benchmarking set of 70 challenging cycloaddition reactions (Diels–Alder, dipolar, sigmatropic). 👉 doi.org/10.1021/acs.... (1/6)
- Why CYCLO70? Popular datasets like BH9 are biased toward “easy” cases. They give an overly optimistic picture of DFT accuracy. CYCLO70 is built to probe the hardest regions of the pericyclic reaction space. (2/6)
- Harnessing Surrogate Models for Data-efficient Predictive Chemistry: Descriptors vs. Learned Hidden Representations | ChemRxiv - doi.org/10.26434/che...
- New preprint -- CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation t.co/O6309jKaJq (1/5)
- New preprint from our group: Screening Diels-Alder reaction space to identify candidate reactions for self-healing polymer applications (1/5) chemrxiv.org/engage/chemr...
- Reposted by did:plc:wfnfjnselgddbgo5u7kj52b2[Not loaded yet]
- Happy to see this nice collaboration with @moranlabchem.bsky.social out in @ChemistryEur -- Abiotic Ribonucleoside Formation in Aqueous Microdroplets: Mechanistic Exploration, Acidity, and Electric Field Effects. @javialra97.bsky.social chemistry-europe.onlinelibrary.wiley.com/doi/full/10....
- Now out in JCTC: Improving the Reliability of, and Confidence in, DFT Functional Benchmarking through Active Learning @javialra97.bsky.social pubs.acs.org/doi/full/10....
- One more week to apply!
- We’re reopening applications! A 5-year position as Data Steward/Research Engineer for the chemistry departments of @psl-univ.bsky.social is available. 💼 New deadline: February 7th. 📄 More info & application details below. 🔁 Reposts appreciated! 🙌
- We’re reopening applications! A 5-year position as Data Steward/Research Engineer for the chemistry departments of @psl-univ.bsky.social is available. 💼 New deadline: February 7th. 📄 More info & application details below. 🔁 Reposts appreciated! 🙌
