Abstract--Chemistry, a long-standing discipline, has historically relied on manual and often time-consuming processes. While some automation exists, the field is now on the cusp of a significant evolution driven by the integration of robotics and artificial intelligence (AI), giving rise to the concept of the robochemist: a new paradigm where autonomous systems assist in designing, executing, and analyzing experiments. Robo-chemists integrate mobile manipulators, advanced perception, teleoperation, and data-driven protocols to execute experiments with greater adaptability, reproducibility, and safety. Rather than a fully automated replacement for human chemists, we envisioned the robochemist as a complementary partner that works collaboratively to enhance discovery, enabling a more efficient exploration of chemical space and accelerating innovation in pharmaceuticals, materials science, and sustainable manufacturing. This article traces the technologies, applications, and challenges that define this transformation, highlighting both the opportunities and the responsibilities that accompany the emergence of the robochemist. Ultimately, the future of chemistry is argued to lie in a symbiotic partnership where human intuition and expertise is amplified by robotic precision and AI-driven insight. The field of chemistry, a cornerstone of modern science and industry, has long been characterized by a blend of theoretical insight and practical, hands-on experimentation.

Accurate simulation of wave propagation in complex acoustic materials is crucial for applications in sound design, noise control, and material engineering. Traditional numerical solvers, such as finite element methods, are computationally expensive, especially when dealing with large-scale or real-time scenarios. In this work, we introduce a dataset of 31,000 acoustic materials, named HA30K, designed and simulated solving the Helmholtz equations. For each material, we provide the geometric configuration and the corresponding pressure field solution, enabling data-driven approaches to learn Helmholtz equation solutions. As a baseline, we explore a deep learning approach based on Stable Diffusion with ControlNet, a state-of-the-art model for image generation. Unlike classical solvers, our approach leverages GPU parallelization to process multiple simulations simultaneously, drastically reducing computation time. By representing solutions as images, we bypass the need for complex simulation software and explicit equation-solving. Additionally, the number of diffusion steps can be adjusted at inference time, balancing speed and quality. We aim to demonstrate that deep learning-based methods are particularly useful in early-stage research, where rapid exploration is more critical than absolute accuracy.

Organic reaction mechanisms are the stepwise elementary reactions by which reactants form intermediates and products, and are fundamental to understanding chemical reactivity and designing new molecules and reactions. Although large language models (LLMs) have shown promise in understanding chemical tasks such as synthesis design, it is unclear to what extent this reflects genuine chemical reasoning capabilities, i.e., the ability to generate valid intermediates, maintain chemical consistency, and follow logically coherent multi-step pathways. We address this by introducing oMeBench, the first large-scale, expert-curated benchmark for organic mechanism reasoning in organic chemistry. It comprises over 10,000 annotated mechanistic steps with intermediates, type labels, and difficulty ratings. Furthermore, to evaluate LLM capability more precisely and enable fine-grained scoring, we propose oMeS, a dynamic evaluation framework that combines step-level logic and chemical similarity. We analyze the performance of state-of-the-art LLMs, and our results show that although current models display promising chemical intuition, they struggle with correct and consistent multi-step reasoning. Notably, we find that using prompting strategy and fine-tuning a specialist model on our proposed dataset increases performance by 50% over the leading closed-source model. We hope that oMeBench will serve as a rigorous foundation for advancing AI systems toward genuine chemical reasoning.

The performance of Large Language Models (LLMs) is determined by their training data. Despite the proliferation of open-weight LLMs, access to LLM training data has remained limited. Even for fully open LLMs, the scale of the data makes it all but inscrutable to the general scientific community, despite potentially containing critical data scraped from the internet. In this paper, we present the full-text indexing pipeline for the Apertus LLM training data. Leveraging Elasticsearch parallel indices and the Alps infrastructure, a state-of-the-art, highly energy-efficient arm64 supercluster, we were able to index 8.6T tokens out of 15.2T used to train the Apertus LLM family, creating both a critical LLM safety tool and effectively an offline, curated, open web search engine. Our contribution is threefold. First, we demonstrate that Elasticsearch can be successfully ported onto next-generation arm64-based infrastructure. Second, we demonstrate that full-text indexing at the scale of modern LLM training datasets and the entire open web is feasible and accessible. Finally, we demonstrate that such indices can be used to ensure previously inaccessible jailbreak-agnostic LLM safety. We hope that our findings will be useful to other teams attempting large-scale data indexing and facilitate the general transition towards greener computation.

Lithium plating during fast charging is a critical degradation mechanism that accelerates capacity fade and can trigger catastrophic safety failures. Recent work has identified a distinctive dQ/dV peak above 4.0 V as a reliable signature of plating onset; however, conventional methods for computing dQ/dV rely on finite differencing with filtering, which amplifies sensor noise and introduces bias in peak location. In this paper, we propose a Gaussian Process (GP) framework for lithium plating detection by directly modeling the charge-voltage relationship Q(V) as a stochastic process with calibrated uncertainty. Leveraging the property that derivatives of GPs remain GPs, we infer dQ/dV analytically and probabilistically from the posterior, enabling robust detection without ad hoc smoothing. The framework provides three key benefits: (i) noise-aware inference with hyperparameters learned from data, (ii) closed-form derivatives with credible intervals for uncertainty quantification, and (iii) scalability to online variants suitable for embedded BMS. Experimental validation on Li-ion coin cells across a range of C-rates (0.2C-1C) and temperatures (0-40°C) demonstrates that the GP-based method reliably detects plating peaks under low-temperature, high-rate charging, while correctly reporting no peaks in baseline cases. The concurrence of GP-identified differential peaks, reduced charge throughput, and capacity fade measured via reference performance tests confirms the method's accuracy and robustness, establishing a practical pathway for real-time lithium plating detection.

Large language models (LLMs) remain vulnerable to multi-turn jailbreaking attacks that exploit conversational context to bypass safety constraints gradually. These attacks target different harm categories (like malware generation, harassment, or fraud) through distinct conversational approaches (educational discussions, personal experiences, hypothetical scenarios). Existing multi-turn jailbreaking methods often rely on heuristic or ad hoc exploration strategies, providing limited insight into underlying model weaknesses. The relationship between conversation patterns and model vulnerabilities across harm categories remains poorly understood. We propose Pattern Enhanced Chain of Attack (PE-CoA), a framework of five conversation patterns to construct effective multi-turn jailbreaks through natural dialogue. Evaluating PE-CoA on twelve LLMs spanning ten harm categories, we achieve state-of-the-art performance, uncovering pattern-specific vulnerabilities and LLM behavioral characteristics: models exhibit distinct weakness profiles where robustness to one conversational pattern does not generalize to others, and model families share similar failure modes. These findings highlight limitations of safety training and indicate the need for pattern-aware defenses. Code available on: https://github.com/Ragib-Amin-Nihal/PE-CoA

Large-scale scientific datasets -- spanning health biobanks, cell atlases, Earth reanalyses, and more -- create opportunities for exploratory discovery unconstrained by specific research questions. We term this process hypothesis hunting: the cumulative search for insight through sustained exploration across vast and complex hypothesis spaces. To support it, we introduce AScience, a framework modeling discovery as the interaction of agents, networks, and evaluation norms, and implement it as ASCollab, a distributed system of LLM-based research agents with heterogeneous behaviors. These agents self-organize into evolving networks, continually producing and peer-reviewing findings under shared standards of evaluation. Experiments show that such social dynamics enable the accumulation of expert-rated results along the diversity-quality-novelty frontier, including rediscoveries of established biomarkers, extensions of known pathways, and proposals of new therapeutic targets. While wet-lab validation remains indispensable, our experiments on cancer cohorts demonstrate that socially structured, agentic networks can sustain exploratory hypothesis hunting at scale.

Smart training set selections procedures enable the reduction of data needs and improves predictive robustness in machine learning problems relevant to chemistry. We introduce Gradient Guided Furthest Point Sampling (GGFPS), a simple extension of Furthest Point Sampling (FPS) that leverages molecular force norms to guide efficient sampling of configurational spaces of molecules. Numerical evidence is presented for a toy-system (Styblinski-Tang function) as well as for molecular dynamics trajectories from the MD17 dataset. Compared to FPS and uniform sampling, our numerical results indicate superior data efficiency and robustness when using GGFPS. Distribution analysis of the MD17 data suggests that FPS systematically under-samples equilibrium geometries, resulting in large test errors for relaxed structures. GGFPS cures this artifact and (i) enables up to two fold reductions in training cost without sacrificing predictive accuracy compared to FPS in the 2-dimensional Styblinksi-Tang system, (ii) systematically lowers prediction errors for equilibrium as well as strained structures in MD17, and (iii) systematically decreases prediction error variances across all of the MD17 configuration spaces. These results suggest that gradient-aware sampling methods hold great promise as effective training set selection tools, and that naive use of FPS may result in imbalanced training and inconsistent prediction outcomes.

For each prediction task, we select features that have a causal influence on the target of prediction.

Although GNNs are powerful tools for these "forward" prediction tasks, few works discuss the "backward" (or inverse) problem defined on trained GNNs.