Publications

596 results for Accelerated Discovery

Evaluation of partitioning algorithms for trustworthy out-of-distribution evaluation of machine learning models in biochemistry
- - Raúl Fernández Díaz
  - Lam Thanh Hoang
  - et al.
- 2025
- VIBE 2025
Causally Reliable Concept Bottleneck Models
- - Giovanni De Felice
  - Arianna Casanova Flores
  - et al.
- 2025
- NeurIPS 2025
Enhancing UV Spectral Prediction through Auxiliary Task, Curriculum Learning, and Curvature Limitation
- - Hajime Shinohara
  - Akihiro Kishimoto
  - et al.
- 2025
- NeurIPS 2025
Foundation Models Enabling Multi-Scale Battery Materials Discovery: From Molecules To Devices
- - Vidushi Sharma
  - Andy Tek
  - et al.
- 2025
- NeurIPS 2025
Automated Structure Elucidation at Human-Level Accuracy via a Multimodal Multitask Language Model
- - Marvin Alberts
  - Nina Hartrampf
  - et al.
- 2025
- NeurIPS 2025
Pareto-Guided Reinforcement Learning for Multi-Objective ADMET Optimization in Generative Drug Design
- - Hoang-my Nguyen
  - Nguyet Hang Vu
  - et al.
- 2025
- NeurIPS 2025
Learning Resilient Molecular Representations with Dynamic Multi-Modal Fusion
- - Indra Priyadarsini S
  - Seiji Takeda
  - et al.
- 2025
- NeurIPS 2025
A Self-Supervised Framework for Robust Multi-Modal Molecular Representation Learning
- - Indra Priyadarsini S
  - Seiji Takeda
  - et al.
- 2025
- NeurIPS 2025
Accelerating Material Discovery for Metal Organic Frameworks using Large Language Models
- - Sultan Alrowili
  - Mathan Kumar Eswaran
  - et al.
- 2025
- NeurIPS 2025
Language Model Enabled Structure Prediction from Infrared Spectra of Mixtures
- - Marvin Alberts
  - Filippo Ficarra
  - et al.
- 2025
- NeurIPS 2025