David Dalmau
@daviddalmau.bsky.social
PhD in chemistry
Data science & Automation (https://thealegregroup.com)
ROBERT & AQME software developer
(https://github.com/ddgunizar)
Data science & Automation (https://thealegregroup.com)
ROBERT & AQME software developer
(https://github.com/ddgunizar)
Reposted by David Dalmau
Dalmau et al. automate non-linear ML workflows for tiny chemical datasets. With robust hyperparameter tuning and an overfitting-aware metric, random forests, gradient boosting, and NNs rival or surpass linear regression, expanding chemists’ low-data modeling toolbox. pubs.rsc.org/en/Content/A...
Machine learning workflows beyond linear models in low-data regimes
Data-driven methodologies are transforming chemical research by providing chemists with digital tools that accelerate discovery and promote sustainability. In this context, non-linear machine learning...
pubs.rsc.org
April 15, 2025 at 6:29 PM
Dalmau et al. automate non-linear ML workflows for tiny chemical datasets. With robust hyperparameter tuning and an overfitting-aware metric, random forests, gradient boosting, and NNs rival or surpass linear regression, expanding chemists’ low-data modeling toolbox. pubs.rsc.org/en/Content/A...
👉🏻 Are linear models the only/best choice for small databases in machine learning? Check out our work to implement nonlinear models in low-data regimes using ROBERT v2! @chemicalscience.rsc.org
📝 Read: pubs.rsc.org/en/content/a... |
🔧Install: robert.readthedocs.io/en/latest/
📝 Read: pubs.rsc.org/en/content/a... |
🔧Install: robert.readthedocs.io/en/latest/
Machine learning workflows beyond linear models in low-data regimes
Data-driven methodologies are transforming chemical research by providing chemists with digital tools that accelerate discovery and promote sustainability. In this context, non-linear machine learning...
pubs.rsc.org
April 15, 2025 at 5:43 PM
👉🏻 Are linear models the only/best choice for small databases in machine learning? Check out our work to implement nonlinear models in low-data regimes using ROBERT v2! @chemicalscience.rsc.org
📝 Read: pubs.rsc.org/en/content/a... |
🔧Install: robert.readthedocs.io/en/latest/
📝 Read: pubs.rsc.org/en/content/a... |
🔧Install: robert.readthedocs.io/en/latest/