Results 201 to 210 of about 23,653 (255)

Δ-Quantum machine-learning for medicinal chemistry.

Phys Chem Chem Phys, 2022
Atz K, Isert C, Böcker MNA, Jiménez-Luna J, Schneider G.   +4 more
europepmc   +1 more source

Toward Capacitive In‐Memory‐Computing: A Device to Systems Level Perspective on the Future of Artificial Intelligence Hardware

Advanced Intelligent Discovery, EarlyView.
Capacitive, charge‐domain compute‐in‐memory (CIM) stores weights as capacitance,eliminating DC sneak paths and IR‐drop, yielding near‐zero standbypower. In this perspective, we present a device to systems level performance analysis of most promising architectures and predict apathway for upscaling capacitive CIM for sustainable edge computing ...
Kapil Bhardwaj, Ella Paasio, Sayani Majumdar   +2 more
wiley   +1 more source

Understanding quantum machine learning also requires rethinking generalization. [PDF]

Nat Commun
Gil-Fuster E, Eisert J, Bravo-Prieto C.
europepmc   +1 more source

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Advanced Intelligent Discovery, EarlyView.
The authors evaluated six machine‐learned interatomic potentials for simulating threshold displacement energies and tritium diffusion in LiAlO2 essential for tritium production. Trained on the same density functional theory data and benchmarked against traditional models for accuracy, stability, displacement energies, and cost, Moment Tensor Potential ...
Ankit Roy, Ram Devanathan, Sarah Allec, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Duane D. Johnson, Ganesh Balasubramanian, Ayoub Soulami   +8 more
wiley   +1 more source

Gaussian Process Regression–Neural Network Hybrid with Optimized Redundant Coordinates: A New Simple Yet Potent Tool for Scientist's Machine Learning Toolbox

Advanced Intelligent Discovery, EarlyView.
A machine learning method, opt‐GPRNN, is presented that combines the advantages of neural networks and kernel regressions. It is based on additive GPR in optimized redundant coordinates and allows building a representation of the target with a small number of terms while avoiding overfitting when the number of terms is larger than optimal.
Sergei Manzhos, Manabu Ihara
wiley   +1 more source

Toward Predictable Nanomedicine: Current Forecasting Frameworks for Nanoparticle–Biology Interactions

Advanced Intelligent Discovery, EarlyView.
Predictive models successfully screen nanoparticles for toxicity and cellular uptake. Yet, complex biological dynamics and sparse, nonstandardized data limit their accuracy. The field urgently needs integrated artificial intelligence/machine learning, systems biology, and open‐access data protocols to bridge the gap between materials science and safe ...
Mariya L. Ivanova, Michael Nicholls, Nicola Russo, Gueorgui Mihaylov, Konstantin Nikolic   +4 more
wiley   +1 more source

Interpretability and Representability of Commutative Algebra, Algebraic Topology, and Topological Spectral Theory for Real‐World Data

Advanced Intelligent Discovery, EarlyView.
This article investigates how persistent homology, persistent Laplacians, and persistent commutative algebra reveal complementary geometric, topological, and algebraic invariants or signatures of real‐world data. By analyzing shapes, synthetic complexes, fullerenes, and biomolecules, the article shows how these mathematical frameworks enhance ...
Yiming Ren, Guo‐Wei Wei
wiley   +1 more source

Evaluating Three Foundation Potentials for Predicting Selected Properties of the Co–Ni–Ru Alloy System

Advanced Intelligent Discovery, EarlyView.
Distributions of intrinsic stacking fault energies (ISFE) among different slip planes in the face‐centered cubic Co2Ni2Ru alloy, predicted by three foundation potentials (DPA, Orb, and SevenNet) and density functional theory (DFT) calculations. This study evaluates the efficacy of three foundation potentials (FPs)—SevenNet, DPA, and Orb—in predicting ...
Subah Mubassira, Thu Nguyen, Anvesh Nathani, Shoutian Sun, Ming Hu, Yanqing Su, Bin Wang, Iman Ghamarian, Shuozhi Xu   +8 more
wiley   +1 more source

Factorization Machine with Iterative Quantum Reverse Annealing: A Python Package for Batch Black‐Box Optimization With Reverse Quantum Annealing

Advanced Intelligent Discovery, EarlyView.
Factorization machine with iterative quantum reverse annealing (FMIRA) leverages quantum reverse annealing to perform batch black‐box optimization. Factorization machine with quantum annealing (FMQA) is a widely used python package for solving black‐box optimization problems using D‐Wave quantum annealers.
Andrejs Tučs, Ryo Tamura, Koji Tsuda
wiley   +1 more source