Evaluation-led
Build repeatable evaluations for data and agents. Use results to locate problems and make tradeoffs. Turn gaps into data additions, model changes, and product requirements, then retest with the same evaluation.
刘骁洋 · Xiaoyang Liu, PhD
AI for Science: product · data · evaluation · agent development
Making scientific judgment a product decision that can be retested
7 years combined across PhD and postdoc in computational chemistry. Now AI Product Manager (chemistry and materials) at DP Technology · Bohrium Science Navigator, reporting to the head of product and data, who is a partner at the company.
Public demo, no sign-in. Chinese interface. Served through an overseas node, so a direct connection from mainland China may be very slow or fail to load.
Working method
Build repeatable evaluations for data and agents. Use results to locate problems and make tradeoffs. Turn gaps into data additions, model changes, and product requirements, then retest with the same evaluation.
Independently built and delivered a quantum chemistry library of 5 million molecules. Defined fields and acceptance criteria for molecular identifiers, 3D structures, quantum chemical properties, and computation QC. Led evaluation of the substance database, the reaction database, and external sample data, turning findings into data quality requirements.
Used root cause analysis and ablation to locate SuperChem's chemistry reasoning bottleneck and difficulty problems in medical VQA questions. Adjusted product and question-writing direction. Responsible for scientific judgment and delivery criteria for two scientific agent task-source projects; calibrated difficulty with model runs and iterated task-writing and delivery pipelines.
Led product definition, orchestration, frontend, backend, and evaluation for the Retrosynthesis Agent. Single-step models are open source; chemistry judgment had intern assistance. Integrating retrosynthesis into ChemMaster as its initial capability.
7 years combined across PhD and postdoc in computational chemistry. Long-term collaboration with experimental groups, using DFT, molecular dynamics, and microkinetic modeling to predict and explain experimental results. Published 30 journal papers, including 11 as first author, with 1100+ citations.
Research training
| Research system | My research | Judgment developed |
|---|---|---|
| Catalytic reactions (MS) | Reaction pathways, transition states, and microkinetic modeling | Compare competing pathways and product distributions |
| Ionic liquids (PhD) | Ionic polarity and solvation affinity indices | Use interpretable metrics for materials screening |
| Circular polymers (postdoc) | Polymerization thermodynamics, polymerization and depolymerization mechanisms | Assess computational predictions in specific experimental systems |
Selected projects
Work at DP Technology spans four areas: the chemistry edition, agent development, scientific evaluation, and project proposals and delivery. All use the same process. Each card states the contribution: team product, development I led, or independent delivery.
Data quality
5-million-molecule quantum chemistry library Independent work
Built quantum chemistry data for molecular representation learning. Independently completed the pipeline from source selection and computation to delivery. Added failure classification, monitoring, and automatic retries to production; delivered computation status with the data.
Bohrium Science Navigator, chemistry edition Evaluation design and diagnosis; implementation by the team
The same search failure can come from database coverage, retrieval, ranking, or result fields. Designed four evaluation layers to turn findings into change proposals, reproduction packages, and acceptance criteria.
Other work on the chemistry edition My evaluation and validation; parser changes by the team
Generated 1,687 simulated chemistry questions from user profiles, providing questions and rules for Q&A review. Validated 3,006 structures across 10 patents and sent findings to developers by error type. Automated six-module evaluation with manual review produced 8 reports, one report per evaluation scope.
Routes and evidence
Retrosynthesis Agent Led product, orchestration, frontend, backend, and evaluation
Single-step models are open source. Led product and system development, with intern assistance on chemistry judgment. Separate layers handle candidate proposal and multi-step search, followed by checks and report writing.
Best-first AND-OR search repeatedly calls the first layer and stops when leaf materials are purchasable. The inventory is ZINC in-stock building blocks plus a whitelist of common reagents.
Retrosynthesis evaluation My evaluation design and offline comparison
L1–L3 have offline tests of different scope. At L4, the expert and experimental layer is still to come.
In a single case, the same fixed 2-step route was held constant. After the Bohrium database was added, both steps gained reaction records, conditions, and citable sources. This shows evidence coverage only, not that the route is better.
Current limits: deeper steps have no forward reaction check or evidence grading yet; the expert and experimental layer is still to come.
Integrating retrosynthesis into ChemMaster as its initial capability. The local workbench connects research sessions, substance and literature search, source display, report export, and molecular drawing input.
Scientific tasks
SuperChem Led evaluation, root cause analysis, and ablation
On 500 retrieval-resistant chemistry multiple-choice questions, multiple frameworks, each paired with its own baseline, showed no statistically significant improvement. Root cause analysis and ablation located the bottleneck in model chemistry reasoning for this question set and the integration methods tested.
Trace Team collaboration; responsible for requirements, scientific judgment, and acceptance criteria
Two entry paths, one for automated task writing and one for screening and editing colleagues' tasks, share four checks. Package and deliver after multi-model runs and trajectory review. Feed customer feedback back into task-writing and screening strategies.
Other projects
Product prototypes · business workflows My prototypes; team project
About two months into the job, taught myself Vibe Coding and completed 246 of 458 third-level feature prototypes: 184 for knowledge graphs and 62 for deep mining. Project winning bid: over RMB 100 million.
chem-lit2kb-pipeline My project · OCSR and validation
Extract structured knowledge from literature PDFs: molecules, reactions, tables, and spectra. Combine UniParser + MinerU parsing, cross-engine voting for optical chemical structure recognition (OCSR), G0–G4 five-level validation, and closed-loop correction of failed cases. Compare SMILES through RDKit InChIKey.
github.com/Xiaoyangliu-93 12 project repositories
Other tool repositories include an OCSR quality evaluator, patent LLM classification and cleaning tools, a multi-source scholar output aggregation pipeline, molecular gold-standard dataset tools, and a presentation-generation agent. All are independent work, organized by project as code-only repositories.
Long-term direction
This is the direction I want to pursue long term; there are no results yet.
Proofs or execution can check some claims in mathematics and code. Chemical reactions depend on real conditions and need experimental feedback. I want to work on a forward reaction validator: grade literature precedents, model predictions, mechanisms, and energy barriers by evidence strength, calibrate confidence, abstain when uncertain, and keep recalibrating against experimental results.
I start from 7 years in computational chemistry, using DFT and microkinetic modeling in long-term comparison with experimental groups, plus data quality, retrosynthesis, and evaluation experience from my current role.
Work and research experience
Scope: chemistry data products, high-throughput computation, agent development, scientific evaluation, and national and district project delivery.
The RePLACE project and the BOTTLE project
Skills
Education
Publications
30 journal papers: 11 as first author, 14 as second author, and 12 in collaboration with experimental groups. Selected papers below; full list on Google Scholar / ORCID.
Full publication list: Google Scholar · ORCID. Gave 8 first-author oral presentations in total at AIChE annual meetings and FOMMS.
Honors and awards