#01Oct 25, 2026
cond-mat.mtrl-sci
TCSP3.0: Template-Based Crystal Structure Prediction with Coefficient-Preserving Element Substitution and Structural Diversity
Ying Feng, Jeffrey Hu, Lai Wei and 5 more
Template-based crystal structure prediction (CSP) transfers a known crystal structure to a new composition by element substitution, so its accuracy depends on retrieving suitable templates, mapping elements and ranking the resulting candidates correctly. Auditing the original TCSP2.0 implementation on the T180 benchmark, we found that 469 of its 2,347 selected structures (20%) have the wrong composition, caused by element mappings that ignore stoichiometric coefficients and by sequential text substitution that cascades or corrupts element symbols. We propose TCSP3.0, which enforces coefficient-preserving mappings, substitutes species simultaneously on parsed structures and validates every candidate's composition and cell. It further adds periodic-number retrieval, soft oxidation-state evidence, radius-compatibility scoring, structural deduplication, and ORB-v3 machine-learning-potential relaxation and energy ranking of its candidates, as used by deep generative CSP baselines. TCSP3.0 achieves Top-1 and Top-20 match rates of 72.2% and 90.6% on T180, compared with 28.3% and 45.6% for TCSP2.0, and a Top-20 match rate of 74.0% on a new 800-target benchmark (T800). On T180 it also outperforms PNcsp+ and deep generative models CrystalFlow and MaskGXT (Top-1 72.2% versus at most 63.9%). Even without relaxation, TCSP3.0 reaches 67.8% at Top-1 and 90.6% at Top-20 in a median of 28 s per target on two CPU cores, about ten times faster than CrystalFlow. Paired ten-arm ablations on T180 and T800 show that most of the improvement comes from the correctness fixes; structural deduplication significantly improves the Top-5 match rate, embedding-based retrieval is required for coverage, and the remaining scoring features have small or null effects.
#02Oct 25, 2026
cs.LG
Resolving the Mobility-Equity-Emissions Trilemma: A Causal Machine Learning Framework for Dynamic Tolling Policy
Christian Mulomba Mukendi
We propose a causal machine learning framework to integrate dynamic tolling for mobility, equity, and climate objectives, resolving a long-standing policy trilemma. Using Double Machine Learning, we estimate zone-type-specific treatment effects, showing that commercial zones yield nearly twice the delay reduction of residential zones. Our adaptive quota mechanism expands residential coverage 34-fold while preserving 93% of total delay savings and sustaining high return on investment. The framework delivers climate co-benefits, reducing emissions by 743.5 metric tons of CO2 (valued at 141 USD) via congestion-sensitive pricing under moderate traffic conditions with sensitivity bounds from 557.6 to 929.3 tons. Crucially, we uncover a policy-invariant toll range where performance remains robust across demand scenarios, simplifying implementation. This study reveals critical, previously unidentified insights, such as a policy-invariant toll range, that can significantly simplify real-world implementation. Validated on synthetic data mirroring real-world networks, our methodological advances lay the foundation for future public deployment.
#03Oct 25, 2026
stat.ML
Partial Modal Tensor Regression
Jintao Han, Li Zhang, Xuejun Ma
With the rapid development of modern scientific research, tensor data have become increasingly prevalent across a wide range of fields. How to effectively characterize the relationship between tensor predictors and a response while preserving the intrinsic structure of tensor data has therefore become an important problem in high-dimensional statistical analysis. Existing tensor regression methods mainly focus on conditional means or conditional quantiles. When the response distribution is asymmetric, heavy-tailed, or contaminated by outlying observations, the conditional modal provides a robust and interpretable alternative characterization. In this paper, we propose a partial modal tensor regression (PMTR) method. The proposed method constructs the partial modal tensor covariance, which incorporates information on the conditional modal to guide tensor dimension reduction, and subsequently establishes a modal tensor regression model in the reduced tensor space. This strategy alleviates the dimensionality burden caused by direct vectorization while preserving the intrinsic structural information of tensor predictors. Under suitable regularity conditions, we establish the consistency and asymptotic properties of the proposed estimators and employ a data-driven dimension-selection procedure to determine the effective dimension along each tensor mode.
#04Oct 25, 2026
cs.LG
BriLLM-MetaPred: A Representation-Prediction Unity Language Model with Adaptive Self-Measurement
Junyuan Liu, Hongyue Lin, Jiale Hong and 2 more
We present BriLLM-MetaPred, the first engineering implementation of the MetaPred machine-learning framework established by a mathematical theory of AGI, instantiated for language modeling. The theory argues that MetaPred is both necessary and sufficient as a machine-learning primitive for general cognition. Taking this theoretical conclusion as a design premise, we report an implementation of the primitive for language modeling. A single continuously evolving dynamical state serves as both the context representation and the state from which predictions are read out. Continuous measurement of its own state reduces finite-depth inconsistency, maintains internal consistency, and provides an endogenous dynamical self-supervision signal in fixed-point form. The single dynamical state of MetaPred intrinsically couples training and inference. MetaPred therefore exhibits symmetry across almost all key elements of machine learning, an intuitive and observable property of the mathematical optimum over the space of all machine-learning paradigms. BriLLM-MetaPred is neither another recurrent language model nor an extension of BriLLM. It provides a bridge between two prior contributions: the construction and motivation of the MetaPred primitive provided by AGI theory, and the SiFu learning paradigm provided by BriLLM (Zhao et al., 2025). The latter's node-signal-flow design enables the primitive to run on available software and hardware accelerators. Our implementation of BriLLM-MetaPred achieves predictive performance comparable to a GPT baseline of the same size. This provides initial evidence for the engineering feasibility of the MetaPred framework established by the mathematical theory of AGI. MetaPred is the first machine-learning paradigm derived entirely from mathematical theory rather than assembled and incrementally improved through human design---and perhaps the last such paradigm.
#05Oct 25, 2026
cs.LG
Continual Learning Exam: Benchmarking Long-Horizon RSI and Experiential Learning in LLM Agents
Haoyu Zhao, Sitian Tu, Yuxuan Huang and 16 more
Continual learning is the ability of LLM agents to improve over time by acquiring, refining, and applying knowledge from experience while retaining useful prior knowledge. It is essential for agents learning over long time horizons, yet current evaluations largely assess individual task performance rather than improvement through accumulated experience. We introduce Continual Learning Exam (CLE), a large-scale benchmark developed by 50+ domain experts to measure experience-driven improvement in realistic professional workflows. CLE comprises 120 human-authored tasks, each organised as a five-level ladder, yielding 600 levels spanning 89 professional roles across 12 occupational domains. Agents must pass each level to unlock the next, with later levels building on experience accumulated during earlier assignments. An evaluation agent assesses each submission against human-authored rubrics. We compare a single-submission setting with one that provides diagnostic feedback after failure and allows one revision. Across 17 harness-model configurations using frontier LLMs, feedback and revision yield a median completion gain of 5.3 percentage points. Yet the best-performing system clears only 47.7% of levels and completes all five levels in just 23.3% of tasks, highlighting the difficulty of sustained learning from experience for existing frontier LLMs. As such, the dataset can also be used to post-train LLMs to strengthen their continual learning capabilities.