Results 101 to 110 of about 119,802 (171)

Leveraging transfer learning for accurate estimation of ionic migration barriers in solids. [PDF]

NPJ Comput Mater
Devi R, Butler KT, Sai Gautam G.
europepmc   +1 more source

Prediction of Protein-Ligand Binding Affinities Using Atomic Surface Site Interaction Points. [PDF]

J Chem Inf Model
Zator KJ, Storer MC, Hunter CA.
europepmc   +1 more source

Prediction of peptide cleavage sites using protein language models and graph neural networks. [PDF]

Sci Rep
Cifuentes P, Adàlia R, Zamora I.
europepmc   +1 more source

Molecule Graph Networks with Many-Body Equivariant Interactions. [PDF]

J Chem Theory Comput
Mao Z, Hu CS, Li J, Liang C, Das D, Sumita M, Xia K, Tsuda K.   +7 more
europepmc   +1 more source

Graph-based prediction of reaction barrier heights with on-the-fly prediction of transition states.

Digit Discov
Karwounopoulos J, De Landsheere J, Galustian L, Jechtl T, Heid E.   +4 more
europepmc   +1 more source

3D Molecule Generation via Diffusion Model with a Self-Attention-Based EGNN. [PDF]

ACS Omega
Yang H, Zhong Q, Wang M, Peng J, Shen D.
europepmc   +1 more source

A systematic review of molecular representation learning foundation models. [PDF]

Brief Bioinform
Song B, Zhang J, Liu Y, Liu Y, Jiang J, Yuan S, Zhen X, Liu Y.   +7 more
europepmc   +1 more source

PepFoundry: A Pipeline for Building Machine-Learning Ready Representations of Nonstandard Peptides Containing Cycles, Non-natural Residues, Polymer Units, and More. [PDF]

J Chem Inf Model
Garzon Otero D, Akbari O, Mandapati A, Bilodeau C.   +3 more
europepmc   +1 more source

Multi-objective drug design with a scaffold-aware variational autoencoder. [PDF]

Chem Sci
Dong T, You L, Chen CY.
europepmc   +1 more source

Benchmarking a heuristic Floquet adiabatic algorithm for the Max-Cut problem. [PDF]

Sci Rep
Granet E, Dreyer H.
europepmc   +1 more source