214 citations · 490 across the 43 of their papers we have counts for
11 papers · 1 filter
Mechanistic Reaction Prediction via Discrete Flow Matching on Graph-Structured Electron Occupation
Nguyen Xuan-Vu, Octavian Susanu, Daniel Armstrong +1
Chemical reactions are fundamentally transformations in electron space, yet most machine learning approaches model them either through de novo generation of product molecules or th…
Agentic generation of verifiable rules for deterministic, self-expanding reaction classification
Daniel Armstrong, Maarten Dobbelaere, Valentas Olikauskas +4
Computer-assisted synthesis planning breaks target molecules into accessible precursors using large libraries of reaction rules that assign each transformation a deterministic, int…
CASCADE: Cumulative Agentic Skill Creation through Autonomous Development and Evolution
Xu Huang, Junwu Chen, Yuxing Fei +3
Large language model (LLM) agents currently depend on predefined tools or early-stage tool generation, limiting their adaptability and scalability to complex scientific tasks. We i…
Synthelite: Chemist-aligned and feasibility-aware synthesis planning with LLMs
Nguyen Xuan-Vu, Daniel Armstrong, Milena Wehrbach +3
Computer-aided synthesis planning (CASP) has long been envisioned as a complementary tool for synthetic chemists. However, existing frameworks often lack mechanisms to allow intera…
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…
Accelerating Scientific Discovery with Autonomous Goal-evolving Agents
Yuanqi Du, Botao Yu, Tianyu Liu +25
There has been unprecedented interest in developing agents that expand the boundary of scientific discovery, primarily by optimizing quantitative objective functions specified by s…