Results 141 to 150 of about 68,685,272 (228)

Chirobiophore: A Novel Framework for Quantifying Biochirality in Macromolecular Systems. [PDF]

Biomolecules
Lungu CN, Basak SC.
europepmc   +1 more source

Comparative Analysis of Model‐Agnostic Explanation Methods in Materials Science

Advanced Intelligent Systems, EarlyView.
To address the critical lack of explainable artificial intelligence (XAI) benchmarks in materials science, we present a quantitative and qualitative analysis of six XAI methods applied to molecular fingerprints. Our results reveal significant discrepancies in feature importance rankings, demonstrating that the chosen explanation approach introduces ...
Anna Przybyłowska, Joanna Neubauer, Monika Sztuder, Witold Taisner, Agnieszka Hryniewicka, Julia Kolodziejczyk, Marta Eliza Plonska‐Brzezinska, Dariusz Brzezinski   +7 more
wiley   +1 more source

Interpretable QSAR models for acute oral toxicity via tuned XGBoost and hybrid data sampling techniques. [PDF]

Sci Rep
Elsayad AM, Zeghid M, Ahmed HY, Elsayad KA.   +3 more
europepmc   +1 more source

A Scalable and Resource‐Efficient Pipelined p‐Computer for Probabilistic Ising Machines

Advanced Intelligent Systems, EarlyView.
(a) Block diagram of the portfolio optimization problem: given M assets, the goal is to determine the optimal weights w that maximize the expected return (based on the mean historical assets return u), while minimizing the risk, quantified by the assets covariance matrix S.
Deborah Volpe, Eleonora Raimondo, Andrea Grimaldi, Pedram Khalili Amiri, Stefano Chiappini, Anna Giordano, Mario Carpentieri, Hyunsoo Yang, Massimo Chiappini, Giovanni Finocchio   +9 more
wiley   +1 more source

De Novo Discovery of Nonstandard Thioisoindole‐Bridged Bicyclic Peptides Targeting Traf2‐ and NCK‐Interacting Kinase

Angewandte Chemie, EarlyView.
An optimized strategy for the ribosomal synthesis of thioisoindole‐bridged bicyclic (TiB) peptides is incorporated into the RaPID platform, enabling high‐throughput discovery from topologically defined TiB libraries. Proof‐of‐concept selection against TNIK identifies nanomolar‐affinity ligands with inhibitory activity, while x‐ray crystallography ...
Yue Zhang, Alexander A. Vinogradov, Keisuke Hamada, Yin Sun, Toru Sengoku, Hiroaki Suga   +5 more
wiley   +2 more sources

Decoupling Size from Shape: Cellular Sheaf Laplacians as Ligand Geometry Descriptors for Binding Affinity Prediction. [PDF]

Int J Mol Sci
Akgüller Ö, Balcı MA, Cioca G.
europepmc   +1 more source

The Openness of Certain Subfunctors of the Probability Measure Functor and the Topological Properties of Spaces of the Form F(X)\?F(X)

Journal of Physical Mathematics, 2018
openaire   +1 more source

Exploiting Edge Semantics in Job Shop Scheduling Problem With Heterogeneous Graph Transformers

Advanced Intelligent Systems, EarlyView.
A heterogeneous graph transformer (HGT) is introduced for reinforcement learning‐based job shop scheduling by explicitly distinguishing precedence and machine‐contention relations through edge‐type‐specific attention. The proposed framework learns richer scheduling representations, improves decision quality over homogeneous graph models, and highlights
Bulent Soykan, Fatih Kasimoglu
wiley   +1 more source

Mechanical Caging of Nucleic Acids Enabled by Light‐Activated Synthetic Molecular Motors

Angewandte Chemie, EarlyView.
A synthetic light‐driven molecular motor imposes mechanical constraints on nucleic acids, enabling “mechanical caging” as a new mode to regulate DNA structure and function through mechanical input rather than chemical masking. ABSTRACT Control over nucleic acid activity is central to biotechnology and therapeutic development.
Yuchen Ma, Erika McCarthy, N. Sanjeeva Murthy, Cameron McGovern, Zhenyu Han, Şölen Ekesan, Subhajit Nandi, Advik Sirimarapu, Wilma K. Olson, Darrin M. York, Yuwei Gu   +10 more
wiley   +2 more sources

Interpretable Machine Learning of Nanoparticle Stability through Topological Layer Embeddings. [PDF]

J Phys Chem A
Hawthorne F, Seixas L, Almeida JM, Woellner CF, Tromer RM.   +4 more
europepmc   +1 more source