Theoretical and Computational Chemistry

Search within Theoretical and Computational Chemistry

Most Cited

Chemistry

Working Paper

Uni-Mol: A Universal 3D Molecular Representation Learning Framework

Gengmo Zhou, Zhifeng Gao, Qiankun Ding, Hang Zheng, Hongteng Xu, Zhewei Wei, Linfeng Zhang, Guolin Ke

27,261

Downloads

161 Citations

Latest Content

Chemistry

Working Paper

Assigning the Stereochemistry of Natural Products by Machine Learning

Markus Orsi, Jean-Louis Reymond

In Silico Isomerization Produces Apt Negative Data for VHTS Validation

Benchmarking of Vibrational Exciton Models Against Quantum-Chemical Localized-Mode Calculations

Anna M. van Bodegraven, Kevin Focke, Mario Wolter, Christoph Jacob

Defining the Complete Chemical Space of π-Conjugated Hydrocarbons by Unit-Based Construction

Kensuke Suga, Hayato Takahashi, Kei Terayama, Masato Sumita, Shohei Saito

Geometric origin of hierarchical patterns through history-dependent growth and arrest

A methodological approach to relate pentapeptide sequence, atomistic self-assembly, and gelation behavior

Shimanto Roy, Robin Hur, Lawrence McAllister, Camille Bilodeau, Kyle Lampe

Downloads

Chemistry

Working Paper

Coupled Cluster Free Energies for Atmospheric Molecular Clusters: Benchmark and Matching Experimental Free Energies

Yosef Knattrup, Andreas Buchgraitz Jensen, Jonas Elm

Downloads

Chemistry

Working Paper

Exploring the Spectral Signatures of Large Amplitude Motions in the CH Stretching Region of the Vibrational Spectrum of CH5+

Pattarapon Moonkaen, Anne McCoy

Downloads

Chemistry

Working Paper

EvoDiffMol: Evolutionary Diffusion Framework for 3D Molecular Design with Optimized Properties

Xiaobo Lin, Logan Kearney, Zhaoqian Su, Yunchao Liu, Amit Naskar, Debsindhu Bhowmik

Downloads

Chemistry

Working Paper

Differential Water Networks Guide Selectivity Optimization of a Cell Active BPTF Inhibitor in Neuroblastoma

Kesavan Babu, Chun-Ju Tsou, Sourav Das, Liying Fan, Molly Sneddon, Timothy R. Stachowski, Priyanka Samantha, Stanley Nithianantham, Anasuya Pal, Caroline Buchholz, Marcus Fischer, Anang Shelat, William C. K. Pomerantz

Downloads

Chemistry

Working Paper

PervoTransformer: Transformer-Based PCE Prediction and Device Design with MACE MLIPs for CsSnX3 Perovskites

Wahid Hussain, Ali Hamza, Muhammad Sultan

Downloads

Chemistry

Working Paper

Deep Learning for Assay Nuisance Compound Detection Using a Gated Co-Attention Graph Embedding Model (CAGE- Fusion)

Siddhant Rath, Saswati Panda, Steven J. Berthel, Kelsey Briggs, James C. Sacchettini

Downloads

Theoretical and Computational Chemistry

Most Read

Uni-Mol: A Universal 3D Molecular Representation Learning Framework

Most Cited

Uni-Mol: A Universal 3D Molecular Representation Learning Framework

Latest Content Latest Content

Assigning the Stereochemistry of Natural Products by Machine Learning

In Silico Isomerization Produces Apt Negative Data for VHTS Validation

Benchmarking of Vibrational Exciton Models Against Quantum-Chemical Localized-Mode Calculations

Defining the Complete Chemical Space of π-Conjugated Hydrocarbons by Unit-Based Construction

Geometric origin of hierarchical patterns through history-dependent growth and arrest

A methodological approach to relate pentapeptide sequence, atomistic self-assembly, and gelation behavior

Coupled Cluster Free Energies for Atmospheric Molecular Clusters: Benchmark and Matching Experimental Free Energies

Exploring the Spectral Signatures of Large Amplitude Motions in the CH Stretching Region of the Vibrational Spectrum of CH5+

EvoDiffMol: Evolutionary Diffusion Framework for 3D Molecular Design with Optimized Properties

Differential Water Networks Guide Selectivity Optimization of a Cell Active BPTF Inhibitor in Neuroblastoma

PervoTransformer: Transformer-Based PCE Prediction and Device Design with MACE MLIPs for CsSnX3 Perovskites

Deep Learning for Assay Nuisance Compound Detection Using a Gated Co-Attention Graph Embedding Model (CAGE- Fusion)

Latest Content