JCIM & JCTC Journals

Tweets from Journal of Chemical Information and Modeling (JCIM) and Journal of Chemical Theory and Computation (JCTC) from @ACSPublications

[JCIM & JCTC Journals @JCIM_JCTC]

📢 Check the new Volume 66 Issue 19 of #JCIM https://t.co/XbSHM9QBWB

[JCIM & JCTC Journals @JCIM_JCTC]

Evaluation of the Complementarity of Three Major Databases of Protein–Ligand Binding Affinity Data
https://t.co/SdS1ruW1b8
#JCIM Vol66 Issue19 #ChemicalInformation

[JCIM & JCTC Journals @JCIM_JCTC]

A Multimodal Integration Framework for Taste and Odor Prediction and Flavor Molecule Discovery
https://t.co/jRJz0cVXwa
#JCIM Vol66 Issue19 #ChemicalInformation

[JCIM & JCTC Journals @JCIM_JCTC]

QSAR as a Small-Deformation Theory of Effective Free-Energy Landscapes
https://t.co/XpYGDcaSUa
#JCIM Vol66 Issue19 #ChemicalInformation

[JCIM & JCTC Journals @JCIM_JCTC]

ChemLint: Conversational Cheminformatics with Large Language Models
https://t.co/gq67Eluoqq
#JCIM Vol66 Issue19 #ChemicalInformation

[JCIM & JCTC Journals @JCIM_JCTC]

Benchmarking Experiments with External Data, Domain-Specific Features, and Learning Strategies for Modeling ADME and Potency of Coronavirus Main Protease Inhibitors
https://t.co/1XLCHhWilp
#JCIM Vol66 Issue19 #ChemicalInformation

[JCIM & JCTC Journals @JCIM_JCTC]

Candidate Structure Prioritization in Non-Target Screening with Predicted Collision Cross-Sections and Uncertainty Quantification
https://t.co/A33nlKiNAx
#JCIM Vol66 Issue19 #MachineLearning #DeepLearning

[JCIM & JCTC Journals @JCIM_JCTC]

A Chemical Foundation Model Benchmark for PFAS Bioactivity Prediction: Multi-Task Fine-Tuning Beats Fingerprint Baselines, PFAS Domain Pretraining Does Not Help
https://t.co/LtTNuIHV6N
#JCIM Vol66 Issue19 #MachineLearning #DeepLearning

[JCIM & JCTC Journals @JCIM_JCTC]

CoTAR: Topology and Atomic State Reconstruction in Condensed Phases
https://t.co/7BD03auYPw
#JCIM Vol66 Issue19 #MachineLearning #DeepLearning

[JCIM & JCTC Journals @JCIM_JCTC]

Graph-to-Graph Inverse Design of Surfactants under Multiobjective and Structural Constraints
https://t.co/IEW0TfxiYz
#JCIM Vol66 Issue19 #MachineLearning #DeepLearning

[JCIM & JCTC Journals @JCIM_JCTC]

REAPS: An All-Atom Receptor-Aware Geometric Deep Learning Framework for De Novo Design of Linear and Macrocyclic Peptide Binders
https://t.co/xdI9Y0pq4T
#JCIM Vol66 Issue19 #MachineLearning #DeepLearning

[JCIM & JCTC Journals @JCIM_JCTC]

Predicting Synergistic and Antagonistic Micellization Effects in Surfactant Blends for Optimized Formulation Design
https://t.co/CnPMK3B7Qs
#JCIM Vol66 Issue19 #MachineLearning #DeepLearning

[JCIM & JCTC Journals @JCIM_JCTC]

ML-RKIM: Physics-Informed Machine Learning for Reaction Kinetics Identification and Modeling
https://t.co/5aVJkoC9pH
#JCIM Vol66 Issue19 #MachineLearning #DeepLearning

[JCIM & JCTC Journals @JCIM_JCTC]

Explainable Artificial Intelligence to Unveil Patterns of Antioxidant Peptides for Free Radical Regulation
https://t.co/BAM8wVWLE1
#JCIM Vol66 Issue19 #MachineLearning #DeepLearning

[JCIM & JCTC Journals @JCIM_JCTC]

Unraveling the PFAS Helix: A Statistical Approach
https://t.co/0JIMNqOybc
#JCIM Vol66 Issue19 #MachineLearning #DeepLearning

[JCIM & JCTC Journals @JCIM_JCTC]

CUE: A Chemical Uncertainty-Aware Embedding Framework for Multimodal Drug Selectivity Prediction
https://t.co/vyOi1lFUeb
#JCIM Vol66 Issue19 #MachineLearning #DeepLearning

[JCIM & JCTC Journals @JCIM_JCTC]

Speak to a Protein: An Interactive Multimodal Co-Scientist for Protein Analysis
https://t.co/kSyrMWbsZP
#JCIM Vol66 Issue19 #MachineLearning #DeepLearning

[JCIM & JCTC Journals @JCIM_JCTC]

Energetically Anchored Machine-Learning Interatomic Potential Embeddings for Reliable Hydrogen Evolution Electrocatalyst Prediction
https://t.co/rS9PvzrNJt
#JCIM Vol66 Issue19 #MachineLearning #DeepLearning

[JCIM & JCTC Journals @JCIM_JCTC]

Assessing the Generalizability of Machine Learning and Physics-Based Methods with DNA-Encoded Libraries
https://t.co/tdmh4Kxpc2
#JCIM Vol66 Issue19 #MachineLearning #DeepLearning

[JCIM & JCTC Journals @JCIM_JCTC]

#HighlightoftheWeek Unified Mesoscale Framework Bridging Equilibrium Thermodynamics and Transport Properties of Ionic Liquids and Their Mixtures.
#compchem
https://t.co/BOKSyzds5G

[JCIM & JCTC Journals @JCIM_JCTC]

Hierarchical Phase Transitions in Bayesian Flow Networks Enable Training-Free Molecular Design
https://t.co/d3rBFZjxhW
#JCIM Vol66 Issue19 #MachineLearning #DeepLearning