#01Oct 22, 2026
cs.LG
PYTHIA, a transferable machine learning framework for simultaneous defect and adsorption site optimization
Ioannis Kouroudis, Zhaosu Gu, Poonam and 2 more
Machine learning has permeated material optimization, providing high value. Nevertheless, its re- liance on a high number of samples limits its applicability to relatively explored material families. In this paper we extend the applicability of machine learning to novel and understudied materials through the PYTHIA (Probabilistic Yet Transferable Hierarchical Interaction Architecture) framework. Pythia utilizes two of the most powerful machine learning concepts, foundational models and transfer learning. We employ a complex foundational model trained on a large dataset of chemically similar molecules, on a target that is physically close to our prediction target. Then, we freeze the weights and perform subspace alignment with the use of a transformer layer and add uncertainty quantification with gaussian processes. These two layers can be trained on a limited dataset yet allow us to leverage the gained knowl- edge and the studied materials and complex architectures. The resulting model is used as a surrogate for a Bayesian Optimization scheme. To showcase the robustness of the framework, we applied it to the investigation of adsorption and defect optimization of two distinct systems. Not only were we able to correctly and efficiently identify the optimal adsorption sites of even complex a
#02Oct 22, 2026
math.SG
SympFormer: Inertial Attention Blocks from Damped Hamiltonian Dynamics on Spaces of Probability Measures
Viktor Stein, Levin Maier, Wuchen Li and 1 more
The attention mechanism underpins modern large language models, yet their dynamics remain only partially understood. Recent perspectives interpret attention blocks as interacting particle systems, whose mean-field limits correspond to gradient flows of energy functionals on spaces of probability densities on $\mathbb R^d$ equipped with Wasserstein-type metrics. We extend this viewpoint by deriving accelerated attention blocks from inertial, Nesterov-type damped Hamiltonian dynamics on these density spaces, developing the geometry and differential calculus needed to make the construction rigorous. In particular, we introduce a local-mobility geometry for the Otto-Wasserstein and softmax-Wasserstein settings, and a quotient Stein geometry that resolves the degeneracy of the linear-attention kernel to yield a well-defined metric and differential calculus. We provide rigorous foundations when softmax attention admits a gradient-flow formulation and when its inertial counterpart admits a damped Hamiltonian on explicitly characterized domains. For linear attention, we obtain a finite-dimensional solution theory with sharp conditions for global existence versus finite-time second-moment blow-up. We further prove a quantitative link between continuous moment blow-up and the discrete-layer depth at which token norms cross a prescribed threshold. Finally, motivated by the finite-token geometry, we propose geometric corrections to token and momentum updates. In decoder-only, nanoGPT-style experiments on TinyStories and OpenWebText, these corrections lower validation negative log-likelihood on next-token prediction relative to momentum-only controls.
#03Oct 22, 2026
cs.LG
Causal Chain of Thought: Mitigating Attention Leakage via Context Isolation
Gabriele Dominici, Teague McMillan, Fazl Barez and 2 more
Chain-of-thought (CoT) prompting elicits step-by-step rationales that appear to explain model predictions, but there is no guarantee these steps causally drive the final answer. In standard autoregressive generation, dense attention allows each reasoning step to attend to the full context, enabling the model to derive answers through direct lookup while generating plausible-sounding but post-hoc justifications. We introduce CausalCoT, an inference framework that enforces causal transparency by decomposing problems into a directed acyclic graph of atomic sub-questions, evaluating each node in an isolated context containing only its direct causal parents. This Markovian structure removes attention pathways to non-parent content, making downstream predictions sensitive to local reasoning rather than global context leakage. Across a diverse suite of reasoning benchmarks, CausalCoT preserves competitive predictive performance while improving explanation faithfulness, increasing causal sensitivity of intermediate reasoning steps by an average of 12 and up to 21 percentage points over the strongest baseline. The structured dependency graph additionally enables test-time interventions in which local corrections propagate predictably through downstream reasoning.
#04Oct 22, 2026
stat.ML
Reliable AI-Assisted Decisions via Selective Auditing
Isaac Gibbs, Elise L. Han, Ryan J. Tibshirani and 1 more
We consider online monitoring of an AI system that produces a sequence of decisions. At each round, the system outputs a proposed decision together with a confidence score estimating the trustworthiness of the decision. The decision and confidence score need not be produced by the same model: for example, one agent may propose a decision, while a separate verifier agent evaluates it and outputs a correctness or safety score. Based on this information, we must decide whether to accept the AI decision automatically or consult an expert, such as a human auditor, who reviews the proposal and either accepts or corrects it. We formulate this task as an online constrained optimization problem in which the goal is to minimize the frequency of expert auditing while guaranteeing that the fraction of AI errors that go unaudited stays below a user-defined threshold. We derive a family of algorithms with provable error-control guarantees with no assumptions, including a method that is optimally efficient: it asymptotically attains the best achievable auditing rate for both adversarial and i.i.d. data streams. Experiments on screening harmful requests to large language models, qualitative text annotation, and data labeling show that our methods achieve valid error control in practice while substantially reducing the need for human auditing compared to baselines.
#05Oct 22, 2026
math.OC
Direct Inference on Admissible Sets (Diona)
Lorenzo Sabug, Eric Kerrigan
We propose a new regression method named Direct Inference on Admissible Sets (Diona) that directly uses samples to estimate the state and its derivatives at a query point, along with their admissible bounds, without long global training. By casting the values and derivatives at the query and neighbouring samples as latent variables in a constrained optimisation problem, the burden of long training loops becomes one of on-demand local solves. We establish Diona's theoretical properties including finite-sample coverage and, in the noiseless case, convergence to the true state and derivatives under dense sampling. In a nonlinear regression benchmark on six functions of three to eight dimensions, Diona was more accurate than a Gaussian process (GP) on noiseless data especially with denser data sets. Furthermore, as with GP, it produced uncertainty bounds that contained the true value at more than 95% of query points in four functions. Diona's time to a first prediction after a data set update was three to four orders of magnitude shorter than that of the GP, and two to three orders shorter than that of a neural network, which was more accurate but offers no uncertainty quantification. This low latency is paid for by on-demand predictions, so this latency advantage applies when relatively few predictions are needed between data updates.