activity
20232025
most citedEmergent autonomous scientific research capabilities of large language models

77 citations · 133 across the 6 of their papers we have counts for

collaborators

6 papers

cs.LG2025

Learning When to Stop: Adaptive Latent Reasoning via Reinforcement Learning

Alex Ning, Yen-Ling Kuo, Gabe Gomes

Latent reasoning represents a new development in Transformer language models that has shown potential in compressing reasoning lengths compared to chain-of-thought reasoning. By di…

cs.LG2025★ 2 cited

Pre-trained knowledge elevates large language models beyond traditional chemical reaction optimizers

Robert MacKnight, Jose Emilio Regio, Jeffrey G. Ethier +2

Modern optimization in experimental chemistry employs algorithmic search through black-box parameter spaces. Here we demonstrate that pre-trained knowledge in large language models…

cs.LG2025★ 1 cited

Spectral Manifold Harmonization for Graph Imbalanced Regression

Brenda Nogueira, Gabe Gomes, Meng Jiang +2

Graph-structured data is ubiquitous in scientific domains, where models often face imbalanced learning settings. In imbalanced regression, domain preferences focus on specific targ…

cs.LG2024★ 16 cited

Advancing Molecular Machine Learning Representations with Stereoelectronics-Infused Molecular Graphs

Daniil A. Boiko, Thiago Reschützegger, Benjamin Sanchez-Lengeling +2

Molecular representation is a critical element in our understanding of the physical world and the foundation for modern molecular machine learning. Previous molecular machine learn…

cs.CY2024★ 37 cited

Prioritizing High-Consequence Biological Capabilities in Evaluations of Artificial Intelligence Models

Jaspreet Pannu, Doni Bloomfield, Alex Zhu +4

As a result of rapidly accelerating AI capabilities, over the past year, national governments and multinational bodies have announced efforts to address safety, security and ethics…

physics.chem-ph2023★ 77 cited

Emergent autonomous scientific research capabilities of large language models

Daniil A. Boiko, Robert MacKnight, Gabe Gomes

Transformer-based large language models are rapidly advancing in the field of machine learning research, with applications spanning natural language, biology, chemistry, and comput…