Cover Image

Socrates-Mol: Self-Oriented Cognitive Reasoning through Autonomous Trial-and-Error with Empirical-Bayesian Screening for Molecules

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Wang, Xiangru, Jiang, Zekun, Yang, Heng, Tan, Cheng, Lan, Xingying, Xu, Chunming, Zhou, Tianhang
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics Machine Learning Quantitative Methods Methodology
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Prediction of good reaction coordinates and future evolution of MD trajectories using Regularized Sparse Autoencoders: A novel deep learning approach
by: Gupta, Abhijit
Published: (2022)

TrustMol: Trustworthy Inverse Molecular Design via Alignment with Molecular Dynamics
by: Wijaya, Kevin Tirta, et al.
Published: (2024)

KoMbine: Propagating Statistical and Systematic Errors to Kaplan--Meier Curves
by: Roskes, Jeffrey
Published: (2025)

Negative Spillover: A Potential Source of Bias in Pragmatic Clinical Trials
by: Mann, Sean
Published: (2023)

Modelling longitudinal polytomous animal data using Bayesian hierarchical models
by: Salvador, Maria Letícia, et al.
Published: (2025)

Bayesian Non-Negative Matrix Factorization with Correlated Mutation Type Probabilities for Mutational Signatures
by: Lang, Iris, et al.
Published: (2025)

MolSculpt: Sculpting 3D Molecular Geometries from Chemical Syntax
by: Chen, Zhanpeng, et al.
Published: (2025)

A likelihood-based Bayesian inference framework for the calibration of and selection between stochastic velocity-jump models
by: Ceccarelli, Arianna, et al.
Published: (2025)

Bayesian variable selection in a Cox proportional hazards model with the "Sum of Single Effects" prior
by: Yang, Yunqi, et al.
Published: (2025)

Accelerating Bayesian Phylogenetic Inference via Delayed Acceptance Sequential Monte Carlo with Random Forest Surrogates
by: Yu, Wentao, et al.
Published: (2026)

BAMITA: Bayesian Multiple Imputation for Tensor Arrays
by: Jiang, Ziren, et al.
Published: (2024)

Hierarchical Bayesian Modeling of Dengue in Recife, Brazil (2015-2024): The Role of Spatial Granularity and Data Quality for Epidemiological Risk Mapping
by: Santos, Marcílio Ferreira dos, et al.
Published: (2025)

KANEL: Kolmogorov-Arnold Network Ensemble Learning Enables Early Hit Enrichment in High-Throughput Virtual Screening
by: Koptev, Pavel, et al.
Published: (2026)

Data-Driven Switchback Experiments: Theoretical Tradeoffs and Empirical Bayes Designs
by: Xiong, Ruoxuan, et al.
Published: (2024)

Correlation Improves Group Testing: Modeling Concentration-Dependent Test Errors
by: Wan, Jiayue, et al.
Published: (2021)

Fractional Denoising for 3D Molecular Pre-training
by: Feng, Shikun, et al.
Published: (2023)

Progressive Bayesian Confidence Architectures for Cold-Start Personal Health Analytics: Formalizing Early Insight Through Posterior Contraction and Risk-Aware Interpretation
by: Chakraborty, Richik
Published: (2026)

Trans-dimensional Bayesian model averaging for $^{13}$C-based metabolic flux analysis: Evidence-based flux inference under structural model uncertainty
by: Jadebeck, Johann F., et al.
Published: (2026)

PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences
by: Buttenschoen, Martin, et al.
Published: (2023)

An evaluation of unconditional 3D molecular generation methods
by: Buttenschoen, Martin, et al.
Published: (2025)

Enhancing Protein-Ligand Binding Affinity Predictions using Neural Network Potentials
by: Zariquiey, Francesc Sabanes, et al.
Published: (2024)

A nonparametric approach to practical identifiability of nonlinear mixed effects models
by: Cassidy, Tyler, et al.
Published: (2025)

Realizing Common Random Numbers: Event-Keyed Hashing for Causally Valid Stochastic Models
by: Buffalo, Vince, et al.
Published: (2026)

ICBM community cancer registry analysis: a focus on Non-Hodgkin Lymphoma cases in missileers
by: Sanderson, Dawn L., et al.
Published: (2025)

Consistent diffusion matrix estimation from population time series
by: Forrow, Aden
Published: (2024)

Using Instruments for Selection to Adjust for Selection Bias in Mendelian Randomization
by: Gkatzionis, Apostolos, et al.
Published: (2022)

Lagged coherence: explicit and testable definition
by: Pascual-Marqui, Roberto D., et al.
Published: (2023)

Discriminating BCC Subtypes Using Entropy and Mutual Information from Dermoscopic Features
by: Matas, Iván, et al.
Published: (2025)

Beyond P-Values: Importing Quantitative Finance's Risk and Regret Metrics for AI in Learning Health Systems
by: Chakraborty, Richik
Published: (2026)

Semiparametric estimation of GLMs with interval-censored covariates via an augmented Turnbull estimator
by: Toloba, Andrea, et al.
Published: (2026)

Probabilities of causation and post-infection outcomes
by: Gonçalves, Bronner P.
Published: (2025)

Association of normalization, non-differentially expressed genes and data source with machine learning performance in intra-dataset or cross-dataset modelling of transcriptomic and clinical data
by: Deng, Fei, et al.
Published: (2025)

OSSMM: An Open-Source Sleep Monitor and Modulator
by: Giordano, Jonny, et al.
Published: (2026)

Phenology curve estimation via a mixed model representation of functional principal components: Characterizing time series of satellite-derived vegetation indices
by: Tecuapetla-Gómez, Inder, et al.
Published: (2024)

Diagnosing overdispersion in longitudinal analyses with grouped nominal polytomous data
by: Salvador, Maria Letícia, et al.
Published: (2024)

Prediction of causal genes at GWAS loci with pleiotropic gene regulatory effects using sets of correlated instrumental variables
by: Khan, Mariyam, et al.
Published: (2024)

Multimorbidity as a multistage disease process
by: Webster, Anthony J.
Published: (2025)

Multilevel testing of constraints induced by structural equation modeling in fMRI effective connectivity analysis: A proof of concept
by: Marrelec, G., et al.
Published: (2024)

A decision-theoretic framework for uncertainty quantification in epidemiological modelling
by: Steyn, Nicholas, et al.
Published: (2025)

In silico clinical trials in drug development: a systematic review
by: Chen, Bohua, et al.
Published: (2025)