Results 231 to 240 of about 335,422 (272)

ChemFM as a scaling law guided foundation model pre-trained on informative chemicals. [PDF]

Commun Chem
Cai F, Zacour K, Zhu T, Tzeng TR, Duan Y, Liu L, Pilla S, Li G, Luo F.   +8 more
europepmc   +1 more source

Predicting the Stability of Base-mediated C─H Carboxylation Adducts Using Data Science Tools. [PDF]

Angew Chem Int Ed Engl
Eckhoff M, Deolka S, Garcia-Roca A, Meynberg L, Seidel L, Sigman MS, Proppe J.   +6 more
europepmc   +1 more source

Metabolite profiling and evaluation of antioxidant, antidiabetic, and antibacterial potential of Thymus linearis Benth. supported by molecular docking and PASS prediction. [PDF]

Sci Rep
Joshi M, Tewari G, Pande C, Kharkwal GC, Tewari LM, Joshi V, Duseja M, Gangwar A, Bachhar V.   +8 more
europepmc   +1 more source

Mechanism-Aware Deep Learning for Polar Reaction Prediction. [PDF]

J Am Chem Soc
Miller RJ, Dashuta AE, Rudisill B, Van Vranken D, Baldi P.   +4 more
europepmc   +1 more source

Prospective active transfer learning on the formal coupling of amines and carboxylic acids to form secondary alkyl bonds.

Digit Discov
Shim E, Tewari A, Zimmerman PM, Cernak T.   +3 more
europepmc   +1 more source

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Expediting Chemical Enhanced Oil Recovery Processes with Prediction of Chemical Reaction Yield Using Machine Learning

Day 2 Tue, November 01, 2022, 2022
Chemical enhanced oil recovery involves enormous combinations of chemicals, surfactants, etc. The reservoir properties such as temperature, capillary pressure, permeability keeps changing, making the process of identification of suitable chemicals even
Ashutosh Kumar, R. Rajendran
semanticscholar   +1 more source

Advancing molecular graphs with descriptors for the prediction of chemical reaction yields

Journal of Computational Chemistry, 2022
Chemical yield is the percentage of the reactants converted to the desired products. Chemists use predictive algorithms to select high‐yielding reactions and score synthesis routes, saving time and reagents.
Dzvenymyra Yarish, Sofiya Garkot, O. Grygorenko, D. Radchenko, Yurii S. Moroz, O. Gurbych   +5 more
semanticscholar   +1 more source

When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges

Journal of Chemical Information and Modeling, 2023
Machine Learning (ML) techniques face significant challenges when predicting advanced chemical properties, such as yield, feasibility of chemical synthesis, and optimal reaction conditions.
Varvara Voinarovska, Mikhail Kabeshov, Dmytro Dudenko, Samuel Genheden, I. Tetko   +4 more
semanticscholar   +1 more source