While impressive, most of these tasks can be easily performed by an intelligent human.

We present a novel multi-stage workflow for computational materials discovery that achieves a 99% success rate in identifying compounds within 100 meV/atom of thermodynamic stability, with a threefold improvement over previous approaches. By combining the Matra-Genoa generative model, Orb-v2 universal machine learning interatomic potential, and ALIGNN graph neural network for energy prediction, we generated 119 million candidate structures and added 1.3 million DFT-validated compounds to the ALEXANDRIA database, including 74 thousand new stable materials. The expanded ALEXANDRIA database now contains 5.8 million structures with 175 thousand compounds on the convex hull. Predicted structural disorder rates (37-43%) match experimental databases, unlike other recent AI-generated datasets. Analysis reveals fundamental patterns in space group distributions, coordination environments, and phase stability networks, including sub-linear scaling of convex hull connectivity. We release the complete dataset, including sAlex25 with 14 million out-of-equilibrium structures containing forces and stresses for training universal force fields. We demonstrate that fine-tuning a GRACE model on this data improves benchmark accuracy. All data, models, and workflows are freely available under Creative Commons licenses.

Solution-processed electrochromic materials offer high potential for energy-efficient smart windows and displays. Their performance varies with material choice and processing conditions. Electrochromic thin film electrodes require a smooth, defect-free coating for optimal contrast between bleached and colored states. The complexity of optimizing the spin-coated electrochromic thin layer poses challenges for rapid development. This study demonstrates the use of self-driving laboratories to accelerate the development of electrochromic coatings by coupling automation with machine learning. Our system combines automated data acquisition, image processing, spectral analysis, and Bayesian optimization to explore processing parameters efficiently. This approach not only increases throughput but also enables a pointed search for optimal processing parameters. The approach can be applied to various solution-processed materials, highlighting the potential of self-driving labs in enhancing materials discovery and process optimization.

Evaluating faithfulness of Large Language Models (LLMs) to a given task is a complex challenge. We propose two new unsupervised metrics for faithfulness evaluation using insights from information theory and thermodynamics. Our approach treats an LLM as a bipartite information engine where hidden layers act as a Maxwell demon controlling transformations of context $C $ into answer $A$ via prompt $Q$. We model Question-Context-Answer (QCA) triplets as probability distributions over shared topics. Topic transformations from $C$ to $Q$ and $A$ are modeled as transition matrices ${\bf Q}$ and ${\bf A}$ encoding the query goal and actual result, respectively. Our semantic faithfulness (SF) metric quantifies faithfulness for any given QCA triplet by the Kullback-Leibler (KL) divergence between these matrices. Both matrices are inferred simultaneously via convex optimization of this KL divergence, and the final SF metric is obtained by mapping the minimal divergence onto the unit interval [0,1], where higher scores indicate greater faithfulness. Furthermore, we propose a thermodynamics-based semantic entropy production (SEP) metric in answer generation, and show that high faithfulness generally implies low entropy production. The SF and SEP metrics can be used jointly or separately for LLM evaluation and hallucination control. We demonstrate our framework on LLM summarization of corporate SEC 10-K filings.

In this paper, we study the exact learning problem for weighted graphs, where we are given the vertex set, $V$, of a weighted graph, $G=(V,E,w)$, but we are not given $E$. The problem, which is also known as graph reconstruction, is to determine all the edges of $E$, including their weights, by asking queries about $G$ from an oracle. As we observe, using simple shortest-path length queries is not sufficient, in general, to learn a weighted graph. So we study a number of scenarios where it is possible to learn $G$ using a subquadratic number of composite queries, which combine two or three simple queries.

Large Language Models demonstrate substantial promise for advancing scientific discovery, yet their deployment in disciplines demanding factual precision and specialized domain constraints presents significant challenges. Within molecular design for pharmaceutical development, these models can propose innovative molecular modifications but frequently generate chemically infeasible structures. We introduce VALID-Mol, a comprehensive framework that integrates chemical validation with LLM-driven molecular design, achieving an improvement in valid chemical structure generation from 3% to 83%. Our methodology synthesizes systematic prompt optimization, automated chemical verification, and domain-adapted fine-tuning to ensure dependable generation of synthesizable molecules with enhanced properties. Our contribution extends beyond implementation details to provide a transferable methodology for scientifically-constrained LLM applications with measurable reliability enhancements. Computational analyses indicate our framework generates promising synthesis candidates with up to 17-fold predicted improvements in target binding affinity while preserving synthetic feasibility.

Reaction mechanism search tools have demonstrated the ability to provide insights into likely products and rate-limiting steps of reacting systems. However, reactions involving several concerted bond changes - as can be found in many key steps of natural product synthesis - can complicate the search process. To mitigate these complications, we present a mechanism search strategy particularly suited to help expedite exploration of an exemplary family of such complex reactions, cyclizations. We provide a cost-effective strategy for identifying relevant elementary reaction steps by combining graph-based enumeration schemes and machine learning techniques for intermediate filtering. Key to this approach is our use of a neural network potential (NNP), AIMNet2-rxn, for computational evaluation of each candidate reaction pathway. In this article, we evaluate the NNP's ability to estimate activation energies, demonstrate the correct anticipation of stereoselectivity, and recapitulate complex enabling steps in natural product synthesis.

Quantum machine learning (QML) seeks to exploit the intrinsic properties of quantum mechanical systems, including superposition, coherence, and quantum entanglement for classical data processing. However, due to the exponential growth of the Hilbert space, QML faces practical limits in classical simulations with the state-vector representation of quantum system. On the other hand, phase-space methods offer an alternative by encoding quantum states as quasi-probability functions. Building on prior work in qubit phase-space and the Stratonovich-Weyl (SW) correspondence, we construct a closed, composable dynamical formalism for one- and many-qubit systems in phase-space. This formalism replaces the operator algebra of the Pauli group with function dynamics on symplectic manifolds, and recasts the curse of dimensionality in terms of harmonic support on a domain that scales linearly with the number of qubits. It opens a new route for QML based on variational modelling over phase-space.

Robotic spacecraft have helped expand our reach for many planetary exploration missions. Most ground mobile planetary exploration robots use wheeled or modified wheeled platforms. Although extraordinarily successful at completing intended mission goals, because of the limitations of wheeled locomotion, they have been largely limited to benign, solid terrain and avoided extreme terrain with loose soil/sand and large rocks. Unfortunately, such challenging terrain is often scientifically interesting for planetary geology. Although many animals traverse such terrain at ease, robots have not matched their performance and robustness. This is in major part due to a lack of fundamental understanding of how effective locomotion can be generated from controlled interaction with complex terrain on the same level of flight aerodynamics and underwater vehicle hydrodynamics. Early fundamental understanding of legged and limbless locomotor-ground interaction has already enabled stable and efficient bio-inspired robot locomotion on relatively flat ground with small obstacles. Recent progress in the new field of terradynamics of locomotor-terrain interaction begins to reveal the principles of bio-inspired locomotion on loose soil/sand and over large obstacles. Multi-legged and limbless platforms using terradynamics insights hold the promise for serving as robust alternative platforms for traversing extreme extraterrestrial terrain and expanding our reach in planetary exploration.