#01Nov 5, 2026
cs.AI
Scientist World: Grow a Research World for AI-Scientists
Taiming Lu, Sachin Konan, Zhuang Liu
AI-Scientists arrived, but a world for them to grow in did not. Human scientists take theirs for granted $-$ centuries of open problems and shared ideas, waiting in the scientific literature. To AI-Scientists, that world is readable but not runnable, so we build Scientist World for them: every research paper becomes an executable environment. Our autonomous pipeline extracts each paper's open-ended research question and reproduces its proposed method as the baseline; an AI-Scientist entering the environment is evaluated against what the human authors achieved. We release the first 1,000 verified environments. With the world as an evaluation, we found that frontier AI-Scientists can already surpass the human researchers 74% of the time. As a record of how AI does science, it contains 6,400 hours of research traces, with every idea, experiment, failure, and success. As a training ground, we are able to raise (+158%) a small model to match frontier models in research ideation. At last, AI-Scientists' own world has arrived, grown from and growing with science itself.
#02Nov 5, 2026
cs.LG
On the limitations of molecular representations
Acer Blake, Fergus Imrie, Charlotte M. Deane
Molecular representations such as fingerprints and learned embeddings play a central role in cheminformatics and small-molecule machine learning. They serve as the primary input for a diverse array of tasks, including clustering, dataset splitting, and virtual screening, yet their evaluation is often limited to downstream model performance on narrow benchmark tasks. We carried out a systematic investigation of the quality of molecular representations, finding that none of the state-of-the-art molecular embedding models capture graph structure, 3D shape, or ADMET endpoint similarity better than fingerprints or physicochemical descriptors. However, classical fingerprints also revealed their own material limitations. For example, we show that depending on the representation, between 225M and $\sim$4B molecules have non-unique representations in the 10.8B Enamine REAL database, with implications for virtual screening. Our findings provide an insight into the current limitations of molecular representations, outlining future research directions for the development of more robust encodings of small molecules.
#03Nov 5, 2026
cs.RO
SHORE: Stability-Hybrid On-Policy Reinforcement Learning for Online Bin Packing
Chang Shi, Ann Majewicz Fey
Online 3D bin packing with a processing buffer requires choosing which box to pack, its orientation, and its placement while keeping the stack stable under unknown future arrivals. A collapse ends the episode and forfeits the remaining volume. Existing methods use geometric rules or hard stability masks, limiting how risk can influence the joint choice of box, orientation, and placement. We propose Stability-Hybrid On-Policy Reinforcement Learning (SHORE), which combines a learned stability probability of a placement with an on-policy estimate of its return conditional on stability. A 3D U-Net learns stability from executed outcomes and simulated alternatives, revealing outcomes of actions underrepresented in early rollouts. A discrete on-policy actor--critic uses stability predictions in both its action values and policy prior, with gates that limit the effect of an untrained or changing model. In deployment, SHORE does not require additional search or simulation overhead. In Isaac Gym, SHORE reaches 73\% space utilization by 0.4M environment steps, while the same learner without stability modeling reaches that level at about 1M. On the expanded 60-box set, SHORE achieves 0.734 space utilization versus 0.588 for the GOPT state-of-the-art baseline, with a higher placement-failure frequency (1.03\% vs. 0.63\%), trading more risk for greater packed volume. The results show faster learning and higher utilization on the more demanding realistic box arrival set. Ablations suggest that simulated alternatives provide useful early supervision, while executed outcomes alone sustain later performance. We also demonstrate the method on a real robot to verify the simplicity of integrating the method to real bin packing pipelines.
#04Nov 5, 2026
cs.LG
Conformal Prediction for Time-Dependent PDEs
Joshua Stiller, Annika Schneider, Eyke Hüllermeier
Uncertainty quantification is crucial in scientific machine learning, where models inform safety-critical tasks such as flood forecasting, financial risk management, and thermal control in machines. Conformal prediction provides distribution-free coverage guarantees, but in time-dependent settings common to physics and engineering, these guarantees can break down, leading to systematic undercoverage. We study this problem in the context of surrogate models for time-dependent physical systems described by partial differential equations. We prove that in a function space setting, distributions at arbitrarily close times can be mutually singular, making exact coverage guarantees impossible. We further show that in discretized settings, the total variation distance between distributions often saturates exponentially fast with the grid resolution, mandating restrictions on the spatial discretization to ensure coverage. Finally, for certain settings, we show how to use principled weighted conformal prediction to obtain finite-sample coverage guarantees over growing time horizons.
#05Nov 5, 2026
cs.LG
Hybrid Machine Learning for Imbalanced Landing-Phase Safety Event Prediction from Flight Data
Taha Asghar, Bilal Mufti, Syed Qasim Zaheer and 1 more
Landing-phase safety-event prediction requires the detection of rare abnormal approaches within strongly imbalanced multivariate flight data. Capturing coupled temporal behavior while distinguishing event-specific signatures across airport operating contexts remains a central modeling challenge. This study proposes an interpretable hybrid feature-fusion framework for multiclass landing-phase safety-event prediction. A long short-term memory (LSTM) autoencoder trained on nominal flight windows characterizes deviations from routine approach behavior. Its continuous reconstruction-error descriptor is fused with parameter-specific statistical flight-history features and supplied to a class-weighted XGBoost classifier to distinguish Normal, Speed High, Path High, and Flaps Late windows. The framework is evaluated using 53,750 NASA DASHlink approach windows from three arrival airports. Pooled and airport-specific learning strategies are compared alongside component-level benchmarks, repeated pipeline retraining, and feature-attribution analysis. The results demonstrate strong class-balanced detection, with mean macro recall above 0.90 across all airports under repeated partitioning and retraining. Component comparisons establish the importance of class weighting and show that continuous feature fusion outperforms reconstruction-error-only and hard-gate alternatives. Airport-level comparisons reveal benefits from local specialization at the two airports with larger datasets and from pooled training at the airport with the smallest dataset. Feature attributions associate predictions with operationally relevant vertical-path, configuration, speed, and approach-context variables. The framework provides an interpretable approach to rare-event detection and practical guidance for adapting flight-data monitoring models to airport-level data availability.