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JCIM & JCTC Journals

@JCIM_JCTC

Tweets from Journal of Chemical Information and Modeling (JCIM) and Journal of Chemical Theory and Computation (JCTC) from @ACSPublications
Washington, DC pubs.acs.org Joined February 2015
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JCIM & JCTC Journals @JCIM_JCTC
Speak to a Protein: An Interactive Multimodal Co-Scientist for Protein Analysis
pubs.acs.org/doi/10.1021/ac…
#JCIM Vol66 Issue19 #MachineLearning #DeepLearning
pubs.acs.org Speak to a Protein: An Interactive Multimodal Co-Scientist for Protein Analysis Abstract. Building a working mental model of a protein typically requires weeks of reading, cross-referencing crystal and predicted structures, and inspect
JCIM & JCTC Journals @JCIM_JCTC
Energetically Anchored Machine-Learning Interatomic Potential Embeddings for Reliable Hydrogen Evolution Electrocatalyst Prediction
pubs.acs.org/doi/10.1021/ac…
#JCIM Vol66 Issue19 #MachineLearning #DeepLearning
pubs.acs.org Energetically Anchored Machine-Learning Interatomic Potential Embeddings for Reliable Hydrogen... Abstract. Reliable prediction of hydrogen adsorption free energy (ΔGH) is essential for accelerating electrocatalyst discovery for the alkaline hydrogen ev
JCIM & JCTC Journals @JCIM_JCTC
Assessing the Generalizability of Machine Learning and Physics-Based Methods with DNA-Encoded Libraries
pubs.acs.org/doi/10.1021/ac…
#JCIM Vol66 Issue19 #MachineLearning #DeepLearning
pubs.acs.org Assessing the Generalizability of Machine Learning and Physics-Based Methods with DNA-Encoded... Abstract. Predicting protein–ligand binding is a central challenge in computational drug discovery, and while machine learning (ML) and cofolding methods h