Existing post-hoc model-agnostic methods generate external explanations for opaque models, primarily by locally attributing the model output to its input features. However, they often lack an explicit and systematic framework for quantifying the contribution of individual features. Building on the Taylor expansion framework introduced by Deng et al. (2024) to unify existing local attribution methods, we propose a rigorous set of postulates -- "precision", "federation", and "zero-discrepancy" -- to govern Taylor term-specific attribution. Guided by these postulates, we introduce TaylorPODA (Taylor expansion-derived imPortance-Order aDapted Attribution), which incorporates an additional "adaptation" property. This property enables alignment with task-specific goals, especially in post-hoc settings lacking ground-truth explanations. Empirical evaluations demonstrate that TaylorPODA achieves competitive results against baseline methods, providing principled and visualization-friendly explanations. This work represents a step toward the trustworthy deployment of opaque models by offering explanations with stronger theoretical grounding.

As demand for high-purity lithium surges with the growth of the electric vehicle (EV) industry, cost-effective extraction from lower-grade North American sources like the Smackover Formation is critical. These resources, unlike high-purity South American brines, require innovative purification techniques to be economically viable. Continuous crystallization is a promising method for producing battery-grade lithium carbonate, but its optimization is challenged by a complex parameter space and limited data. This study introduces a Human-in-the-Loop (HITL) assisted active learning framework to optimize the continuous crystallization of lithium carbonate. By integrating human expertise with data-driven insights, our approach accelerates the optimization of lithium extraction from challenging sources. Our results demonstrate the framework's ability to rapidly adapt to new data, significantly improving the process's tolerance to critical impurities like magnesium from the industry standard of a few hundred ppm to as high as 6000 ppm. This breakthrough makes the exploitation of low-grade, impurity-rich lithium resources feasible, potentially reducing the need for extensive pre-refinement processes. By leveraging artificial intelligence, we have refined operational parameters and demonstrated that lower-grade materials can be used without sacrificing product quality. This advancement is a significant step towards economically harnessing North America's vast lithium reserves, such as those in the Smackover Formation, and enhancing the sustainability of the global lithium supply chain.

In August 2024, Bittensor's Subnet 9 (SN9) demonstrated that a distributed network of incentivized, permissionless actors could each pretrain large language models (LLMs) ranging from 700 million to 14 billion parameters, while surpassing established baselines. While that work validated blockchain-based decentralized pretraining as viable, it contained core issues: (i) every miner had to fit an entire model locally, and (ii) "winner-takes-all" rewards encouraged model hoarding. Here we introduce IOTA (Incentivized Orchestrated Training Architecture), an architecture that addresses these limitations by transforming SN9's previously isolated competitors into a single cooperating unit that can scale arbitrarily while still rewarding each contributor fairly. Key preliminary results: (1) Data- and Pipeline-parallel SWARM architecture - An orchestrator distributes model layers across heterogeneous miners and streams activations between them, enabling model sizes to scale with the number of participants rather than being constrained by the VRAM of a single machine; (2) Granular, continuous incentives - Validators measure each miner's contribution and allocate token emissions proportionally; (3) Activation compression - We used model-bottlenecks to cut communication bandwidths of activations by up to 128x, vastly improving training speed; (4) Butterfly All-Reduce - Miners average disjoint parameter slices in O(1) bandwidth, offering linear scalability, redundancy and built-in collusion detection; (5) CLASP (Contribution Loss Assessment via Sampling of Pathways) - A fair attribution scheme assigns credit to miners proportional to their marginal utility and detects exploits, even when contributions are interdependent across the pipeline.

Multi-solid systems are foundational to a wide range of real-world applications, yet modeling their complex interactions remains challenging. Existing deep learning methods predominantly rely on implicit modeling, where the factors influencing solid deformation are not explicitly represented but are instead indirectly learned. However, as the number of solids increases, these methods struggle to accurately capture intricate physical interactions. In this paper, we introduce a novel explicit modeling paradigm that incorporates factors influencing solid deformation through structured modules. Specifically, we present Unisoma, a unified and flexible Transformer-based model capable of handling variable numbers of solids. Unisoma directly captures physical interactions using contact modules and adaptive interaction allocation mechanism, and learns the deformation through a triplet relationship. Compared to implicit modeling techniques, explicit modeling is more well-suited for multi-solid systems with diverse coupling patterns, as it enables detailed treatment of each solid while preventing information blending and confusion. Experimentally, Unisoma achieves consistent state-of-the-art performance across seven well-established datasets and two complex multi-solid tasks. Code is avaiable at https://github.com/therontau0054/Unisoma.

The wood processing industry, particularly in facilities such as sawmills and MDF production lines, requires accurate and efficient identification of species and thickness of the wood. Although traditional methods rely heavily on expert human labor, they are slow, inconsistent, and prone to error, especially when processing large volumes. This study focuses on practical and cost-effective machine learning frameworks that automate the estimation of timber log diameter using standard RGB images captured under real-world working conditions. We employ the YOLOv5 object detection algorithm, fine-tuned on a public dataset (TimberSeg 1.0), to detect individual timber logs and estimate thickness through bounding-box dimensions. Unlike previous methods that require expensive sensors or controlled environments, this model is trained on images taken in typical industrial sheds during timber delivery. Experimental results show that the model achieves a mean Average Precision (mAP@0.5) of 0.64, demonstrating reliable log detection even with modest computing resources. This lightweight, scalable solution holds promise for practical integration into existing workflows, including on-site inventory management and preliminary sorting, particularly in small and medium-sized operations.

Due to environmental changes and sensor aging, sensor drift challenges the performance of electronic nose systems in gas classification during real-world deployment. Previous studies using the UCI Gas Sensor Array Drift Dataset reported promising drift compensation results but lacked robust statistical experimental validation and may overcompensate for sensor drift, losing class-related variance.To address these limitations and improve sensor drift compensation with statistical rigor, we first designed two domain adaptation tasks based on the same electronic nose dataset: using the first batch to predict the remaining batches, simulating a controlled laboratory setting; and predicting the next batch using all prior batches, simulating continuous training data updates for online training. We then systematically tested three methods: our proposed novel Knowledge Distillation (KD) method, the benchmark method Domain Regularized Component Analysis (DRCA), and a hybrid method KD-DRCA, across 30 random test set partitions on the UCI dataset. We showed that KD consistently outperformed both DRCA and KD-DRCA, achieving up to an 18% improvement in accuracy and 15% in F1-score, demonstrating KD's superior effectiveness in drift compensation. This is the first application of KD for electronic nose drift mitigation, significantly outperforming the previous state-of-the-art DRCA method and enhancing the reliability of sensor drift compensation in real-world environments.

Alloy discovery is central to advancing modern industry but remains hindered by the vastness of compositional design space and the costly validation. Here, we present AutoMAT, a hierarchical and autonomous framework grounded in and validated by experiments, which integrates large language models, automated CALPHAD-based simulations, and AI-driven search to accelerate alloy design. Spanning the entire pipeline from ideation to validation, AutoMAT achieves high efficiency, accuracy, and interpretability without the need for manually curated large datasets. In a case study targeting a lightweight, high-strength alloy, AutoMAT identifies a titanium alloy with 8.1% lower density and comparable yield strength relative to the state-of-the-art reference, achieving the highest specific strength among all comparisons. In a second case targeting high-yield-strength high-entropy alloys, AutoMAT achieves a 28.2% improvement in yield strength over the base alloy. In both cases, AutoMAT reduces the discovery timeline from years to weeks, illustrating its potential as a scalable and versatile platform for next-generation alloy design.

Drug design, particularly in the discovery of lead compounds, is of core strategic importance to combating disease and enhancing human well-being. Prevailing computational methods, however, struggle to effectively integrate domain-specific knowledge, severely limiting their capacity to identify novel lead compounds with validated binding modes and new scaffolds. Here, we propose AutoLeadDesign, a lead compounds design framework that inspires extensive domain knowledge encoded in large language models with chemical fragments to progressively implement efficient exploration of vast chemical space. The comprehensive experiments indicate that AutoLeadDesign outperforms baseline methods. Significantly, empirical lead design campaigns targeting two clinically relevant targets (PRMT5 and SARS-CoV-2 PLpro) demonstrate AutoLeadDesign's competence in de novo generation of lead compounds, achieving expert-competitive design efficacy. Structural analysis further confirms their mechanism-validated inhibitory patterns. By tracing the process of design, we find that AutoLeadDesign shares analogous mechanisms with fragment-based drug design, which traditionally rely on expert decision-making, further revealing why it works. Overall, AutoLeadDesign offers an efficient approach for lead compound design, suggesting its potential utility in drug design.

We have developed Aitomia - a platform powered by AI to assist in performing AI-driven atomistic and quantum chemical (QC) simulations. This evolving intelligent assistant platform is equipped with chatbots and AI agents to help experts and guide non-experts in setting up and running atomistic simulations, monitoring their computational status, analyzing simulation results, and summarizing them for the user in both textual and graphical forms. We achieve these goals by exploiting large language models that leverage the versatility of our MLatom ecosystem, supporting AI-enhanced computational chemistry tasks ranging from ground-state to excited-state calculations, including geometry optimizations, thermochemistry, and spectral calculations. The multi-agent implementation enables autonomous executions of the complex computational workflows, such as the computation of the reaction enthalpies. Aitomia is the first intelligent assistant publicly accessible online on a cloud computing platform for atomistic simulations of broad scope (Aitomistic Hub at https://aitomistic.xyz). It may also be deployed locally as described at http://mlatom.com/aitomia. Aitomia is expected to lower the barrier to performing atomistic simulations, thereby democratizing simulations and accelerating research and development in relevant fields.

Large Language Models (LLMs) are increasingly applied in the fields of mechanical engineering and materials science. As models that establish connections through the interface of language, LLMs can be applied for step-wise reasoning through the Processing-Structure-Property-Performance chain of material science and engineering. Current LLMs are built for adequately representing a dataset, which is the most part of the accessible internet. However, the internet mostly contains non-scientific content. If LLMs should be applied for engineering purposes, it is valuable to investigate models for their intrinsic knowledge -- here: the capacity to generate correct information about materials. In the current work, for the example of the Periodic Table of Elements, we highlight the role of vocabulary and tokenization for the uniqueness of material fingerprints, and the LLMs' capabilities of generating factually correct output of different state-of-the-art open models. This leads to a material knowledge benchmark for an informed choice, for which steps in the PSPP chain LLMs are applicable, and where specialized models are required.