Results 61 to 70 of about 470,770 (313)

ReactionT5: a pre-trained transformer model for accurate chemical reaction prediction with limited data

Journal of Cheminformatics
Accurate chemical reaction prediction is critical for reducing both cost and time in drug development. This study introduces ReactionT5, a transformer-based chemical reaction foundation model pre-trained on the Open Reaction Database—a large publicly ...
Tatsuya Sagawa, Ryosuke Kojima
doaj   +1 more source

An intercomparison and evaluation of aircraft-derived and simulated CO from seven chemical transport models during the TRACE-P experiment [PDF]

, 2003
Four global scale and three regional scale chemical transport models are intercompared and evaluated during NASA's Transport and Chemical Evolution over the Pacific (TRACE-P) experiment.
Palmer, P I, Kiley, C M, Pierce, R. B., Palmer, P. I., Wild, O., Jacob, D. J., Carmichael, G R, Fuelberg, H. E., Pickering, K. E., Logan, J. A., Kiley, C. M., Fairlie, T D, Streets, D G, Streets, D. G., Allen, D J, Pickering, K E, Jacob, D J, Shaack, T. K., Fuelberg, H E, Pierce, R B, Sachse, G. W., Allen, D. J., Sachse, G W, Mari, C., Tang, Y H, Mari, C, Logan, J A, Shaack, T K, Wild, O, Carmichael, G. R., Fairlie, T. D., Tang, Y. H.   +31 more
core   +1 more source

Modelling Chemical Reasoning to Predict and Invent Reactions [PDF]

Chemistry – A European Journal, 2017
AbstractThe ability to reason beyond established knowledge allows organic chemists to solve synthetic problems and invent novel transformations. Herein, we propose a model that mimics chemical reasoning, and formalises reaction prediction as finding missing links in a knowledge graph.
Marwin H S, Segler, Mark P, Waller
openaire   +2 more sources

Gut microbiome and aging—A dynamic interplay of microbes, metabolites, and the immune system

FEBS Letters, EarlyView.
Age‐dependent shifts in microbial communities engender shifts in microbial metabolite profiles. These in turn drive shifts in barrier surface permeability of the gut and brain and induce immune activation. When paired with preexisting age‐related chronic inflammation this increases the risk of neuroinflammation and neurodegenerative diseases.
Aaron Mehl, Eran Blacher
wiley   +1 more source

Chemical knowledge-informed framework for privacy-aware retrosynthesis learning

Nature Communications
Chemical reaction data is a pivotal asset, driving advances in competitive fields such as pharmaceuticals, materials science, and industrial chemistry.
Guikun Chen, Xu Zhang, Xiaolin Hu, Yong Liu, Yi Yang, Wenguan Wang   +5 more
doaj   +1 more source

Prediction of Chemical Reaction Yields using Deep Learning

, 2020
Artificial intelligence is driving one of the most important revolutions in organic chemistry. Multiple platforms, including tools for reaction prediction and synthesis planning based on machine learning, successfully became part of the organic chemists ...
Alain C., Vaucher, Jean-Louis, Reymond, Teodoro, Laino, Philippe, Schwaller   +3 more
core   +1 more source

Application of the penetration theory for gas - Liquid mass transfer without liquid bulk: Differences with system with a bulk [PDF]

, 2006
Frequently applied micro models for gas-liquid mass transfer all assume the presence of a liquid bulk. However, some systems are characterized by the absence of a liquid bulk, a very thin layer of liquid flows over a solid surface.
Versteeg, G. F., Versteeg, G. F.,, Versteeg, G.F., van Elk, E. P., van Elk, E.P., Knaap, M.C., van Elk, E. P.,, Knaap, M. C., Knaap, M. C.,   +8 more
core   +1 more source

Log-domain circuit models of chemical reactions [PDF]

2009 IEEE International Symposium on Circuits and Systems, 2009
We exploit the detailed similarities between electronics and chemistry to develop efficient, scalable bipolar or subthreshold log-domain circuits that are dynamically equivalent to networks of chemical reactions. Our circuits can be used for transient and steady-state simulations, parameter estimations and sensitivity analyses of large-scale ...
Soumyajit Mandal, Rahul Sarpeshkar
openaire   +2 more sources

Valosin‐containing protein counteracts ATP‐driven dissolution of FUS condensates through its ATPase activity in vitro

FEBS Letters, EarlyView.
Biomolecular condensates formed by fused in sarcoma (FUS) are dissolved by high ATP concentrations yet persist in cells. Using a reconstituted system, we demonstrate that valosin‐containing protein (VCP), an AAA+ ATPase, counteracts ATP‐driven dissolution of FUS condensates through its D2 ATPase activity.
Hitomi Kimura, Shin‐ichi Tate, Kyota Yasuda   +2 more
wiley   +1 more source

Disentangling CO Chemistry in a Protoplanetary Disk Using Explanatory Machine-learning Techniques

The Astrophysical Journal
Molecular abundances in protoplanetary disks are highly sensitive to the local physical conditions, including gas temperature, gas density, radiation field, and dust properties.
Amina Diop, L. Ilsedore Cleeves, Dana E. Anderson, Jamila Pegues, Adele Plunkett   +4 more
doaj   +1 more source