1 citations · 1 across the 4 of their papers we have counts for
4 papers
Bi-semantic Chemical Embedder for Joint Representation Learning of SMILES and Natural Language
David Ming Segura, Jeremy Goumaz, Joshua W. Sin +2
Transformer models have revolutionized natural language processing (NLP), and text-based molecular representations like SMILES have successfully extended these architectures to che…
From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Aritra Roy, Kevin Shen, Andrew MacBride +350
Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broa…
MiST: Understanding the Role of Mid-Stage Scientific Training in Developing Chemical Reasoning Models
Andres M Bran, Tong Xie, Shai Pranesh +9
Large Language Models can develop reasoning capabilities through online fine-tuning with rule-based rewards. However, recent studies reveal a critical constraint: reinforcement lea…
DynaMate: An Autonomous Agent for Protein-Ligand Molecular Dynamics Simulations
Salomé Guilbert, Cassandra Masschelein, Jeremy Goumaz +2
Force field-based molecular dynamics (MD) simulations are indispensable for probing the structure, dynamics, and functions of biomolecular systems, including proteins and protein-l…