Cover Image

Pretrained Joint Predictions for Scalable Batch Bayesian Optimization of Molecular Designs

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Wang-Henderson, Miles, Kaufman, Benjamin, Williams, Edward, Pederson, Ryan, Rossi, Matteo, Howell, Owen, Underkoffler, Carl, Mardirossian, Narbe, Parkhill, John
Format:	Preprint
Published:	2025
Subjects:	Machine Learning
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

TerraBind: Fast and Accurate Binding Affinity Prediction through Coarse Structural Representations
by: Rossi, Matteo, et al.
Published: (2026)

Anisotropic Nuclear Magnetic Resonance Spectroscopy and Density Functional Theory Methodologies Combine with CASE‐3D Analysis for Unambiguous Diastereomeric Differentiation of AMG 176 Macrocycles
by: Ikenna Edward Ndukwe, et al.
Published: (2025)

Main Library Service to Users
by: Parkhill, John T.
Published: (1972)

Generative Multi-Objective Bayesian Optimization with Scalable Batch Evaluations for Sample-Efficient De Novo Molecular Design
by: Muthyala, Madhav R., et al.
Published: (2025)

Concept-Aware Batch Sampling Improves Language-Image Pretraining
by: Ghosh, Adhiraj, et al.
Published: (2025)

Untold: Marshall Nirenberg and Hexose Transport
by: Thoru Pederson
Published: (2026)

Joint-Aligned Latent Action: Towards Scalable VLA Pretraining in the Wild
by: Luo, Hao, et al.
Published: (2026)

Large-Batch, Iteration-Efficient Neural Bayesian Design Optimization
by: Ansari, Navid, et al.
Published: (2023)

Wasserstein Gradient Flows for Batch Bayesian Optimal Experimental Design
by: Sharrock, Louis
Published: (2026)

Big Batch Bayesian Active Learning by Considering Predictive Probabilities
by: Ober, Sebastian W., et al.
Published: (2025)

Clin-JEPA: A Multi-Phase Co-Training Framework for Joint-Embedding Predictive Pretraining on EHR Patient Trajectories
by: Yang, Yixuan, et al.
Published: (2026)

Batch-based Bayesian Optimal Experimental Design in Linear Inverse Problems
by: Mäkinen, Sofia, et al.
Published: (2026)

Community College Periodicals.
by: Pederson, Eldor O.
Published: (1990)

Batch Bayesian Active Learning with Partial Batch Label Sampling
by: Hu, Kangping, et al.
Published: (2025)

A Scalable Pretraining Framework for Link Prediction with Efficient Adaptation
by: Song, Yu, et al.
Published: (2025)

k-Fold Gaussian Random Matrix Ensembles I: Forcing Structure into Random Matrices
by: Brodskiy, Michael, et al.
Published: (2024)

Two-Stage Pretraining for Molecular Property Prediction in the Wild
by: Wijaya, Kevin Tirta, et al.
Published: (2024)

Whose Good Old Days Are These? A Dozen Predictions for the Digital Age.
by: Kaufman, Paula
Published: (2001)

Motivating and Improving Attitudes to Reading in the Final Years of Primary Schooling in Five New Zealand Schools
by: Fletcher, Jo, et al.
Published: (2012)

Designing Observables for Measurements with Deep Learning
by: Long, Owen, et al.
Published: (2023)

GATO: GPU-Accelerated and Batched Trajectory Optimization for Scalable Edge Model Predictive Control
by: Du, Alexander, et al.
Published: (2025)

Optimal Initialization of Batch Bayesian Optimization
by: Ren, Jiuge, et al.
Published: (2024)

Developing Situational Awareness for Joint Action with Autonomous Vehicles
by: Kaufman, Robert, et al.
Published: (2024)

ConBatch-BAL: Batch Bayesian Active Learning under Budget Constraints
by: Morato, Pablo G., et al.
Published: (2025)

Scalable Batch Correction for Cell Painting via Batch-Dependent Kernels and Adaptive Sampling
by: Ravi, Aditya Narayan, et al.
Published: (2026)

Towards Scalable and Practical Batch-Dynamic Connectivity
by: De Man, Quinten, et al.
Published: (2024)

Cue Card Clues: A New Approach to Library Orientation.
by: Lawton, Bethany, et al.
Published: (1988)

Batch Universal Prediction
by: Bondaschi, Marco, et al.
Published: (2024)

Batch Predictive Inference
by: Lee, Yonghoon, et al.
Published: (2024)

Scalable Spatiotemporal Prediction with Bayesian Neural Fields
by: Saad, Feras, et al.
Published: (2024)

MolPLA: A Molecular Pretraining Framework for Learning Cores, R-Groups and their Linker Joints
by: Gim, Mogan, et al.
Published: (2024)

Expected Points Above Average: A Novel NBA Player Metric Based on Bayesian Hierarchical Modeling
by: Williams, Benjamin, et al.
Published: (2024)

BOTS: Batch Bayesian Optimization of Extended Thompson Sampling for Severely Episode-Limited RL Settings
by: Karine, Karine, et al.
Published: (2024)

Hiring for An Uncertain Task: Joint Design of Information and Contracts
by: Castiglioni, Matteo, et al.
Published: (2024)

Batched Energy-Entropy acquisition for Bayesian Optimization
by: Teufel, Felix, et al.
Published: (2024)

Design and Scalable Synthesis of Thermochromic VO2-Based Coatings for Energy-Saving Smart Windows with Exceptional Optical Performance
by: Kaufman, Michal, et al.
Published: (2024)

JADAI: Jointly Amortizing Adaptive Design and Bayesian Inference
by: Bracher, Niels, et al.
Published: (2025)

Vocabulary-level Memory Efficiency for Language Model Fine-tuning
by: Williams, Miles, et al.
Published: (2023)

On the Impact of Calibration Data in Post-training Quantization and Pruning
by: Williams, Miles, et al.
Published: (2023)

Attention Versus Handshakes: Pathways of Influence in China's Foreign Aid and Loans
by: Lucie Lu, et al.
Published: (2024)