214 citations · 455 across the 37 of their papers we have counts for
21 papers · 1 filter
Dynamic language model representations for multi-objective reaction optimisation
Joshua W. Sin, David Ming Segura, Bojana Ranković +8
Optimising chemical reactions across multiple objectives, such as yield, selectivity, and safety, is central to chemical synthesis, and model-driven approaches depend critically on…
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…
Sample Efficient Generative Optimization for Molecular Design
Sarina Kopf, Cristina Nevado, Philippe Schwaller
Molecular optimization in drug discovery, materials design, and catalysis requires searching vast chemical spaces under tight evaluation budgets, since high-fidelity oracles and ex…
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…
Teaching Language Models Mechanistic Explainability Through MechSMILES
Théo A. Neukomm, Zlatko Jončev, Philippe Schwaller
Chemical reaction mechanisms are the foundation of how chemists evaluate reactivity and feasibility, yet current Computer-Assisted Synthesis Planning (CASP) systems operate without…
Lookup multivariate Kolmogorov-Arnold Networks
Sergey Pozdnyakov, Philippe Schwaller
High-dimensional linear mappings, or linear layers, dominate both the parameter count and the computational cost of most modern deep-learning models. We introduce a general-purpose…