ICML 2026PastAI for science
ICML 2026 AI for Science Workshop
ICML2026-AI4Science
- Submission deadline
- May 8, 2026, 11:59 UTCOpenReview-synced 2026-05-08 11:59 UTC (as of 2026-06-30) — extensions on OpenReview are applied automatically; verify on the website.
- Submission portal
- OpenReview
- Notes
- Topics were auto-suggested and may be imprecise — edits welcome.
Accepted papers (176)
Fetched from OpenReview (v2) on 2026-06-10.
$\texttt{LAUGHS}$: An LLM-compatible Molecular String Representation
A Multi-Agent LLM Framework with Hierarchical Citation Graph for Automated Survey Generation
A Multimodal Literature Agent as Substrate for Autonomous Biology Research
A Precedent-Guided Co-Scientist for Side-Effect-Aware Drug Redesign
AblationBench: Evaluating Automated Planning of Ablations in Empirical AI Research
ABLE: Choosing Perturbation Experiments to Recover Gene Logic
Adopt Machine-Human Collaboration Peer-Review through Computational Research Assessment
Advancing Ligand-based Virtual Screening and Molecular Generation with Pretrained Molecular Embedding Distance
Adversarial Fast-Moving Real-World Domains as Test Beds For Benchmarking AI Scientist Capabilities
AFDBench: A Benchmark for Evaluating AI-Generated National Weather Service Forecast Discussions
Agent Systems for Academic Research Automation
Agent-Native Research Artifacts for AI Scientists
Agentic supervision of iterative assay design in high-throughput regulatory genomics
Agentic Systems for Sample-Efficient Drug Formulation Design
AgentSLR: Automating Systematic Literature Reviews in Epidemiology with Agentic AI
AI Scientist Agents and Biosecurity: Capabilities, Risks, and Governance for Autonomous Labs
AI-Assisted Descriptor Discovery for Electrochemical Interfacial States via Latent Organization of High-Throughput EIS
AISFlow: Boundary-Informed Flow Matching for Long-Term AIS Trajectory Imputation
All-Atom GPCR-Ligand Dynamics Simulation via a Residual Isometric Latent Flow Model
An AI Scientist that Doesn't Drift: Taste, Structure, and Falsifiable Findings in a Quadruped Navigation Research Loop
An LLM in Two Discovery Experiments for Extreme Astrophysics: Promising Tool and Co-author, Not Fully Independent Yet
ARK: AI Research Harness - Offload the Labour, Steer the Science
Asking the Right Question: Epistemic Inquiry as a Learnable Reasoning Skill for Scientific Discovery
AtomWorld: A Benchmark for Evaluating Spatial Reasoning in Large Language Models on Material Structures
Audit-Grade Harness for Agent-driven Scientific Computation Workflows
Augmented Equivariant Mesh Networks for Anatomical Mesh Segmentation
Automated Prototyping of Behavioral Experiments with Large Language Models
Automating cognitive distillation for expert-level scientific literature synthesis
Bayesian Last Layer for Neural Force Fields
Beyond Adam: SOAP and Muon for Faster, Label-Efficient Training of Machine Learning Interatomic Potentials
Beyond Scalar Electrostatics: Multipole Features for Long-Range Molecular Machine Learning
Beyond Static Snapshots: A Large-Scale Dataset for Dynamics-Aware Protein-Nucleic Acid Modeling
Beyond Tool Use: Multimodal Distillation and the Evolution of Neural Networks toward AI Scientists
Bi-semantic Chemical Embedder for Joint Representation Learning of SMILES and Natural Language
BiomedBench Suite: Benchmarks for Evaluating LLM Performance on Biomedical Reasoning Tasks
Bruno: An AI Product Manager for Scientists
CADEngBench: Can AI Systems Co-Author Engineering Designs? A Hierarchical Benchmark for Physics-Verified Parametric CAD Generation
ChemPRM: Improving Retrosynthesis by Structured Intermediate Process Reward
ClaimGarden: Update-Aware Claim-State Control for AI Scientist Workflows
CloudFlow: A Flow Matching Model to Generate High-Resolution Cloud Structures
Compressing the Validation Bottleneck: An Agentic Self-Driving Lab for Metal Additive Manufacturing
Context-Aware and Controllable Academic Paper Revision via Human-AI Collaboration
Coupled Integral PINN for Discontinuity
Credit Where Credit Is Due: A Taxonomy of AI Contributions to Scientific Discovery and Recommendations for Authorship Policy
CreditMap: Provenance Ledgers for Attribution in Human--AI Scientific Collaboration
CRYSTAL: Coordinated Multi-Objective Reinforcement Learning for Crystal Generation
CrysTune: Crystal Generation via Fine-Tuning of Large Language Models on Wyckoff Representations
DARWIN: A Framework for Target Specific Diversity Constrained Natural Product Like Molecule Generation
Dead Science Walking: Publication Bias and the AI Scientist Pipeline
Density of States-Intermediated Crystal Generation for Material Inverse Design
Diagnostic Foundation for Evaluating LLMs' Research Integrity as Co-Scientists
DiffResearch: Harnessing Diffusion Language Models for Automated Literature Review
Diffusion Sampling of Adsorbate Configurations on Catalyst Surfaces
Does Verbal Self-Reflection Transfer to Long-Horizon Scientific Discovery?
Domain-Prior-Regularized Graph Modeling for Anomaly Detection in Cyber-Physical Systems
Dynamic large language model representations for multi-objective chemical reaction optimisation
Effective Harness Engineering for Algorithm Discovery with Coding Agents
Efficient Cross-Functional Learning for Atomistic Modeling of Materials
Efficient Vision Transformer-based Surrogate for Scalable Pressure Prediction in Incompressible Turbulent Flows
Enabling Robust Epidemic Control via LLM-Elicited Causal Discovery
Energy-Based Operator Learning in Function Space
EO-Agents: A Three-Agent LLM Pipeline for Earth Observation Hypothesis Generation
Evaluating System Design Choices in Biomedical AI Agents
Evaluating the Progression of Large Language Model Capabilities for Small-Molecule Drug Design
Evidence-Grounded Tree-Based Hypothesis Generation for Scientific Discovery
EVIL Baseline: LLM-Discovered Heuristics can be strong Baselines for Scientific Inference
EvoMaster: A Foundational Evolving Agent Framework for Agentic Science at Scale
EvoVLM: Multimodal Evolutionary Feedback for Visual Symbolic Regression
Experimental Attempts in Electronic Lab Notebooks: A Dataset Proposal for Scientific Debugging
Expert-guided Bayesian optimization for sustainable protein formulation
FabScore: Fine-Grained Evaluation of Fabrications in Automated AI Research
FIRSTPASS: A Multi-Domain, Multi-Round Peer Review Dataset Grounded in Real Editorial Outcomes
FirstPass: Grounding AI Scientific Judgment in Multi-Round Editorial Outcomes
FLAME: Physics-Guided Neural Operators for Onboard Satellite Methane Detection in Hyperspectral Imagery
FluorCode: Predicting Fluorescent Protein Photophysical Properties with LoRA-Fine-Tuned Protein Language Models
From Literature to Experimental Conditions: Large Language Models for Co-Crystal Synthesis Design
From Ricci Curvature to Metric Matching: A Simplified Approach to Geometric Transfer Learning
GAE: Graph-Augmented Evolution for Scientific Discovery via Reinforcement Optimization
Generative Pipeline for Discovering Solid-State Battery Materials with Universal Atomistic Potentials
Geo-Expert: Towards Expert-Level Geological Reasoning via Parameter-Efficient Fine-Tuning
Graph-Based Cross-Modal Learning for Drug–Target Affinity Prediction
Grounded autonomous research: a fault-tolerant LLM pipeline from corpus to manuscript in frontier computational physics
Grounded autonomous scrutiny at scale: emergent critique from reproduction of published computational physics papers
Gyaradax: Local Gyrokinetics JAX Code
Hierarchical Discovery of Adiabatic Hamiltonian Paths and RL Schedules for Quantum Linear System Solvers
In silico evaluation of pre-training strategies based on synthetic data for functional DNA generation
INDIBATOR: Diverse and Fact-Grounded Individuality for Multi-Agent Debate in Molecular Discovery
LabProc and Tacit: Quantifying the Visual-Textual Prior Gap in Autonomous Laboratory Perception
Lang2MLIP: End-to-End Language-to-Machine Learning Interatomic Potential Development with Autonomous Agentic Workflows
Large Language Models as Generative Bayesian Policies
Learning Reaction-Condition Plausibility for Evaluation and Self-Curation Under Noisy and Non-Unique Supervision
Leveraging Biokinetic Knowledge Priors for Data-Scarce Bioprocess Modeling
Lithography Solvent Discovery using Neuro-Symbolic Search Agent
LitXBench: A Benchmark for Extracting Experiments from Scientific Literature
LLM Agents for Distribution-Aware Algorithmic Discovery
LOD Surrogate Modelling for multiscale Darcy-Flow Problems
Look Before You Leap: Improving Structure-Based Drug Optimization with Attribution-Guided Genetic Operators
MADField: Multi-fidelity Amortized Density Field for Adsorption in Nanoporous Materials
MADS-CPS: A Machine-Checkable Admissibility Contract for AI Scientists in Autonomous Laboratories
MATAI: A Unified Interactive Platform for AI-Driven Alloy Discovery
MatDeplot: Agent-Ready Materials-Curve Understanding for Scientific Reasoning
MELON: Multimodal Learning Framework for Spatial Multimodal Omics Data Integration
MiRS-AI: A Data-Driven Framework for Accurate and Efficient Atmospheric Profile Retrieval from Microwave Observations
Mobus: Data Infrastructure for Researchers and Autonomous Scientific Agents
MOFology: A Knowledge Graph for Engineering Direct Air Capture Materials
Navigating Order-(Dis)Order Family Trees via Group-Subgroup Transitions
NeuriCo: Towards reliable AI scientists
NMR Elucidation as an Agentic Search Problem, Not a Modeling Problem
On the Effects of Reasoning Effort and Prompt-Based Diversification on Scientific Ideation Diversity
Open Electrolyte Databank: Unlocking Molecular-Mixture Intelligence for Battery Electrolyte Discovery through a Standardized, Multimodal Foundation
OpenDiscoveryTrace: Process Traces for Evaluating AI Scientist Workflows
OpenSeesAgentBench: A Benchmark and Evaluation Framework for Agentic Structural Analysis in OpenSeesPy
PaperDoctor: Evidence-Grounded and Actionable Feedback for Scientific Papers in Progress
Parameter-Efficient Adaptation of a Pretrained Language Model via Soft Prompt Tuning Enables Hit-Enriched Conditional Cell Line-Specific Generation of Cell-Penetrating Peptides
Patch size and its effect on representations in MAEs
Peak Risk Score: A Peak-Space Verification Layer for AI Scientists in NMR-Guided Molecular Discovery
PepLang-Bench - Evaluating Large Language Models Understanding On Peptide Related Tasks
Periodic Complex Stochastic Processes for Retrieving Atomic Structures of Unknown Matters
Physics Is All You Need? A Case Study in Physicist-Supervised AI Development of Scientific Software
Physics-Informed Gaussian Processes for Hardness Prediction in Refractory High Entropy Alloys
Physics-Informed Graph Learning Acceleration for Large-Scale AC-OPF with Topology Changes
Polygenic-by-Environment Adjustment for Binary GWAS with Out-of-Fold Block-PRS and Low-Rank Bilinear Models
Position: AI Should Verify, Not Judge, Scientific Work
Position: Correct Answer, Wrong Mechanism - When AI Scientists Defend General Claims Their Own Data Contradicts
Position: Preventing the Collapse of Peer Review Requires Verification-First AI
Practical Bayesian Optimization for Scientific Discovery
Pre-training on noncovalent interactions from synthetic protein-ligand structures to better predict binding affinity
Pretrained Medical Representations for Practical Screening of Drug Repositioning Candidates
Pretrained Model Representations as Acquisition Signals for Active Learning of MLIPs
PRISM: Problem Discovery via Structural Motifs in Knowledge Graphs
Propose, Critique, Falsify: Benchmarking Self-Verifying AI Scientists
Recursive Flow Matching
REFLEX: Reflective Evolution from LLM Experience
REPA: : Reproducibility Evaluation via an Autonomous Pipeline Architecture
Retro-Forge: A Multi-Step Pairwise Retrosynthesis Framework for Solid-State Materials Synthesis
RETROSPECT: RETROsynthesis via Sequential Prediction, and Chemically Transformed-ranking
ReviewArena: A Large-Scale Cross-Conference Dataset and Benchmark for LLM Peer Review
Revisiting Vanilla Bayesian Optimization in High-Dimensional Permutation Spaces
RosettaSearch: Multi-Objective Inference-Time Search for Protein Sequence Design
RSI for Science: A Verifier-First Framework for AI Scientists
Rubric-Grounded Reinforcement Learning:Structured Judge Rewards for Generalizable Reasoning in Language Models
Sample Efficient Generative Optimization for Molecular Design
Scalable Neural Decoders for Practical Fault-Tolerant Quantum Computation
SciContrib-Bench: Mapping the Autonomy Landscape of AI Scientists Through Stage-Dependent Detectability
SciMem: Scientific Reasoning with Structured Memory for Materials Design
SciPaths: Forecasting Pathways to Scientific Discovery
SciReview: A Benchmark for Evaluating Frontier AI for Scientific Review
SEAL - A Symmetry Encouraging Loss for High Energy Physics
SeisAgentBench: A Failure-Aware Core Benchmark for Multi-Agent Earthquake Rupture Inversion and Forward Validation
SENPAI: Self-ExperimentatioN for Physical AI An Observability-Based Research Harness
SF-Cluster: Frustration-Aware MSA Subsampling for Protein Conformation Modeling
Sibyl: A Multi-Agent Pipeline for Autonomous Hypothesis Generation
Sibyl: Temporal Backtesting for Literature-Based Scientific Discovery with Large Language Model Agents
SP-Mind: An Autonomous Reasoning Agent for Spatial Proteomics Analysis
SR-Scientist: Scientific Equation Discovery With Agentic AI
State-Aware Policy Optimization for a Reliable Multi-Turn, Multi-Tool Scientific Agent in Kinetic Biological Models
Symmetry-Constrained Gaussian Processes for Sample-Efficient Molecular Property Prediction
Synthesizability-Aware Materials Generation with Target Properties via Reinforcement Learning
TasteBench: multimodal benchmark for sensory prediction, from molecules to sustainable foods
The Few-Shot Unreliability of Molecular Foundation Models: A Geometric Diagnosis and Partial Remedy
The Latent-First Laboratory: A Manifesto for Efficient, Audit-Based AI Science
The Novelty Ceiling: PAC-Theoretic Bounds on Autonomous Scientific Discovery and the Minimum Oversight Rate
The Socratic Scientist: Designing LLM Agentic Harness for Long-Running Computational Science
The Story is Not the Science: Execution-Grounded Evaluation of Mechanistic Interpretability Research
To aggregate or Not to Aggregate? Test-Time Aggregation Beyond Verifier-Friendly Benchmarks
TotSyn: A Total Synthesis Reaction Dataset for Machine Learning in Organic Chemistry
Towards AI-Driven Recommendation of Liquid Chromatography Conditions for Chemical Reactions
Towards Self-Evolving Agentic Literature Retrieval
TreeAgent: A Generalizable Multi-Agent Framework for Automated Bias Labeling in Forestry via Compiled Expert Rules and Vision-Language Models
TRIAGE: An AI Scientist for Adversarial Target Falsification
Trusted Convergence and Knowing What We Know Together: Privacy-Preserving Knowledge Discovery Across Neurodegenerative Disease Institutes
TSAssistant: A Human-in-the-Loop Agentic Framework for Automated Target Safety Assessment
U-Cast: A Surprisingly Simple and Efficient Frontier Probabilistic AI Weather Forecaster
What the Records Don't Carry: A Position on Researcher-AI Co-Adaptation in Exploratory Laboratory Research
When Does Structure Help? The Information Bonus of AlphaFold2 Representations over Protein Language Models
When Should an AI Scientist Stop? Verifiable Experiment Steering and Refusal for Autonomous Discovery