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Botao Yu

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#artificial intelligence Review Oct 2026

FREA: A Multi-Source Expert Benchmark for Reaction Feasibility Verification

As generative models and AI agents propose chemical reactions at a scale beyond expert review, feasibility verifiers decide which proposals enter synthesis planning. But do their decisions agree with chemists across different kinds of candidates? We introduce FREA, a benchmark of 751 reactions labeled by expert chemist...

Bo-Tao Yu, Bo Zhou, Daniel Adu-Ampratwum et al. · 0 citations
#machine learning Conference Jun 2025

AutoSDT: Scaling Data-Driven Discovery Tasks Toward Open Co-Scientists

This work presents AutoSDT, an automatic pipeline that collects high-quality coding tasks in real-world data-driven discovery workflows and is the only automatically collected and the largest open dataset for data-driven scientific discovery.

Yifei Li, Hanane Nour Moussa, Ziru Chen et al. · 11 citations · ⚡1

MMORF: A Multi-agent Framework for Designing Multi-objective Retrosynthesis Planning Systems

MMORF is presented, a framework for constructing language model-based multi-agent systems (MAS) for multi-objective retrosynthesis planning that achieves strong safety and cost metrics on soft-constraint tasks, frequently Pareto-dominating baseline routes, and outperforming state-of-the-art baselines.

Frazier N. Baker, Trieu Nguyen, Reza Averly et al. · 1 citation
Preprint Jul 2026

ATLAS: A Foundation Neural Sampler for Amorphous Materials

LATAS, an efficient sampler that learns a diffusion process to generate Boltzmann-distributed amorphous structures directly from a target energy function, is introduced, establishing ATLAS as a foundation model for sampling, steering and designing amorphous materials.

Mouyang Cheng, Denis Blessing, Botao Yu et al. · 1 citation

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