HiRes: Inspectable Precedent Memory for Reaction Condition Recommendation

Reaction condition recommendation sits immediately after retrosynthetic disconnection selection, and in practice, chemists require both accurate predictions and the precedents that justify them. We present HiRes (Hierarchical Reaction Representations), a retrieval-augmented condition recommendation system whose learned reaction space serves as both a classifier feature and an inspectable precedent memory. The model combines a graph encoder, transformation-aware cross-attention, multi-stream reaction fusion, and a k-NN retrieval layer. HiRes achieves state-of-the-art performance among primary-slot USPTO-Condition models, reaching Catalyst, Solvent, and Reagent top-1 accuracies (Acc@1) of 0.929, 0.534, and 0.530 respectively. It ties the best reported baseline on Catalyst while outperforming models such as REACON on Solvent and Reagent. Furthermore, paired bootstrap analysis demonstrates that integrating retrieval with learned condition heads provides statistically significant gains for solvent and reagent selection over purely parametric approaches. Ultimately, HiRes bridges the gap between predictive accuracy and chemical interpretability, offering a single representation that supplies both competitive recommendations and the concrete chemical precedents necessary for practical synthesis planning.

Chem-GMNet: A Sphere-Native Geometric Transformer for Molecular Property Prediction

Modern SMILES-based chemical language models obtain strong MoleculeNet performance by treating SMILES as generic text and compensating with multi-million-molecule self-supervised pretraining. We ask: when a domain carries structural priors as rich as chemistry's, does it warrant a domain-native transformer rather than a generic one rescued by scale? We answer affirmatively with \textbf{GM-Net} (Geometric Measure Network), a transformer family in which every module is replaced by a sphere-native counterpart, and instantiate it as \textbf{Chem-GMNet}. Three blocks follow: SH-Embedding (tokens as learnable directions on $S^{k-1}$ lifted through a Gegenbauer feature map); DualSKA (a per-head fusion of a linear-time gated Sphere-Flow recurrence whose persistent state we prove is the truncated multipole expansion of the input distribution, and a softmax Sphere-Kernel branch over the same Schoenberg-valid kernel); and SH-FFN (sphere projection $\to$ Gegenbauer lift $\to$ moment readout). On canonical DeepChem scaffold splits, against same-shape ChemBERTa-2 baselines under the chemberta3-faithful protocol: (i) random-initialised, Chem-GMNet wins on 7 of 10 MoleculeNet endpoints at $\sim\!35\%$ fewer parameters; (ii) pretrained on the same 10M-SMILES ZINC corpus as ChemBERTa-2 MLM-10M, it matches or beats the public release on 6 of 8 shared endpoints (5/7 excluding a known ClinTox release anomaly). A $(k,L)$ ablation shows that increasing the sphere dimension from $k\!=\!8$ to $k\!=\!10$ at fixed $L\!=\!3$ lowers ESOL RMSE to $0.938$ at scratch, beating pretrained ChemBERTa-2 MLM-10M on this endpoint without any pretraining at all.

Constructing Multi-label Hierarchical Classification Models for MITRE ATT&CK Text Tagging

MITRE ATT&CK is a cybersecurity knowledge base that organizes threat actor and cyber-attack information into a set of tactics describing the reasons and goals threat actors have for carrying out attacks, with each tactic having a set of techniques that describe the potential methods used in these attacks. One major application of ATT&CK is the use of its tactic and technique hierarchy by security specialists as a framework for annotating cyber-threat intelligence reports, vulnerability descriptions, threat scenarios, inter alia, to facilitate downstream analyses. To date, the tagging process is still largely done manually. In this technical note, we provide a stratified "task space" characterization of the MITRE ATT&CK text tagging task for organizing previous efforts toward automation using AIML methods, while also clarifying pathways for constructing new methods. To illustrate one of the pathways, we use the task space strata to stage-wise construct our own multi-label hierarchical classification models for the text tagging task via experimentation over general cyber-threat intelligence text -- using shareable computational tools and publicly releasing the models to the security community (via https://github.com/jpmorganchase/MITRE_models). Our multi-label hierarchical approach yields accuracy scores of roughly 94% at the tactic level, as well as accuracy scores of roughly 82% at the technique level. The models also meet or surpass state-of-the-art performance while relying only on classical machine learning methods -- removing any dependence on LLMs, RAG, agents, or more complex hierarchical approaches. Moreover, we show that GPT-4o model performance at the tactic level is significantly lower (roughly 60% accuracy) than our own approach. We also extend our baseline model to a corpus of threat scenarios for financial applications produced by subject matter experts.

Auspex: Building Threat Modeling Tradecraft into an Artificial Intelligence-based Copilot

We present Auspex - a threat modeling system built using a specialized collection of generative artificial intelligence-based methods that capture threat modeling tradecraft. This new approach, called tradecraft prompting, centers on encoding the on-the-ground knowledge of threat modelers within the prompts that drive a generative AI-based threat modeling system. Auspex employs tradecraft prompts in two processing stages. The first stage centers on ingesting and processing system architecture information using prompts that encode threat modeling tradecraft knowledge pertaining to system decomposition and description. The second stage centers on chaining the resulting system analysis through a collection of prompts that encode tradecraft knowledge on threat identification, classification, and mitigation. The two-stage process yields a threat matrix for a system that specifies threat scenarios, threat types, information security categorizations and potential mitigations. Auspex produces formalized threat model output in minutes, relative to the weeks or months a manual process takes. More broadly, the focus on bespoke tradecraft prompting, as opposed to fine-tuning or agent-based add-ons, makes Auspex a lightweight, flexible, modular, and extensible foundational system capable of addressing the complexity, resource, and standardization limitations of both existing manual and automated threat modeling processes. In this connection, we establish the baseline value of Auspex to threat modelers through an evaluation procedure based on feedback collected from cybersecurity subject matter experts measuring the quality and utility of threat models generated by Auspex on real banking systems. We conclude with a discussion of system performance and plans for enhancements to Auspex.