Results 261 to 270 of about 118,178 (316)

SigmaFormer: Augmenting transformer encoders with COSMO sigma profiles for pure component property prediction

AIChE Journal, EarlyView.
Abstract Transformer‐based molecular models pretrained on SMILES strings demonstrate strong performance in property prediction. However, these model often lack explicit integration of molecular surface charge distributions that govern intermolecular interactions such as hydrogen bonding and polarity.
Tae Hyun Kim, Silabrata Pahari, Joseph Sang‐Il Kwon   +2 more
wiley   +1 more source

Automated generative process synthesis via transformer‐based dual‐loop simulation and optimization

AIChE Journal, EarlyView.
Abstract This study presents a novel framework for automated generative process synthesis, addressing the complexity of simultaneously optimizing discrete topologies and continuous operating variables. To overcome conventional superstructure limitations, we propose a dual‐loop architecture integrating generative transformers with rigorous process ...
Yeong Woo Son, Chan Kim, Ji Hun Pak, Hain Lee, Jong Min Lee   +4 more
wiley   +1 more source

NaviDiv: a web app for monitoring chemical diversity in generative molecular design.

Digit Discov
Azzouzi M, Worakul T, Corminboeuf C.
europepmc   +1 more source

Precision Medicine Gene Network Analyser: part I-cancer driver gene identification through network topology and ensemble machine learning. [PDF]

Genomics Inform
Siddalingappa R, Hussain S, S D, Dheerendra P, Gornale S, B L M, Kothandan G.   +6 more
europepmc   +1 more source

Decoding Tattoo and Permanent Makeup Pigments: Linking Physicochemical Properties to Absorption, Distribution, Metabolism, and Elimination Profiles Using Quantitative Structure–Activity Relationship (QSAR)‐Based New Approach Methodologies (NAMs)

Advanced Intelligent Discovery, EarlyView.
This study applies QSAR‐based new approach methodologies to 90 synthetic tattoo and permanent makeup pigments, revealing systemic links between their physicochemical properties and absorption, distribution, metabolism, and elimination profiles. The correlation‐driven analysis using SwissADME, ChemBCPP, and principal component analysis uncovers insights
Girija Bansod, Ajay Vikram Singh, Preeti Bhardwaj, Tulika Rai, Sweta Vijay Nakhale, Amruta Shelar, Rajendra Patil, Peter Laux, Andreas Luch, Christopher J. Osgood, Michael W. Stacey   +10 more
wiley   +1 more source

Conformity and individual preference shape nest material use in zebra finches (Taeniopygia guttata). [PDF]

PLoS One
Self JL, Camacho-Alpízar A, Binwal P, Mir U, Stanescu S, Whittaker BA, Guillette LM.   +6 more
europepmc   +1 more source

Large Language Model in Materials Science: Roles, Challenges, and Strategic Outlook

Advanced Intelligent Discovery, EarlyView.
Large language models (LLMs) are reshaping materials science. Acting as Oracle, Surrogate, Quant, and Arbiter, they now extract knowledge, predict properties, gauge risk, and steer decisions within a traceable loop. Overcoming data heterogeneity, hallucinations, and poor interpretability demands domain‐adapted models, cross‐modal data standards, and ...
Jinglan Zhang, Xinyi Chen, Xu Ye, Yulin Yang, Bin Ai   +4 more
wiley   +1 more source

RxMap: an LLM-assisted tool for medication normalization. [PDF]

JAMIA Open
Korpela E, Rubin LH, Dastgheyb RM, Xu Y.
europepmc   +1 more source

Accelerating Primary Screening of USP8 Inhibitors from Drug Repurposing Databases with Tree‐Based Machine Learning

Advanced Intelligent Discovery, EarlyView.
This study introduces a tree‐based machine learning approach to accelerate USP8 inhibitor discovery. The best‐performing model identified 100 high‐confidence repurposable compounds, half already approved or in clinical trials, and uncovered novel scaffolds not previously studied. These findings offer a solid foundation for rapid experimental follow‐up,
Yik Kwong Ng, Sharon Ai Er Lam, Wei Chun Lim, Hannah Hui Min Toh, Shi Jun Ang   +4 more
wiley   +1 more source

Molecular deep learning at the edge of chemical space. [PDF]

Nat Mach Intell
van Tilborg D, Rossen L, Grisoni F.
europepmc   +1 more source