Inspired by the common practice, He et al.

Recent research has proven neural networks to be a powerful tool for performing hyperspectral imaging (HSI) target identification. However, many deep learning frameworks deliver a single material class prediction and operate on a per-pixel basis; such approaches are limited in their interpretability and restricted to predicting materials that are accessible in available training libraries. In this work, we present an inverse modeling approach in the form of a physics-conditioned generative model.A probabilistic latent-variable model learns the underlying distribution of HSI radiance measurements and produces the conditional distribution of the emissivity spectrum. Moreover, estimates of the HSI scene's atmosphere and background are used as a physically relevant conditioning mechanism to contextualize a given radiance measurement during the encoding and decoding processes. Furthermore, we employ an in-the-loop augmentation scheme and physics-based loss criteria to avoid bias towards a predefined training material set and to encourage the model to learn physically consistent inverse mappings. Monte-Carlo sampling of the model's conditioned posterior delivers a sought emissivity distribution and allows for interpretable uncertainty quantification. Moreover, a distribution-based material matching scheme is presented to return a set of likely material matches for an inferred emissivity distribution. Hence, we present a strategy to incorporate contextual information about a given HSI scene, capture the possible variation of underlying material spectra, and provide interpretable probability measures of a candidate material accounting for given remotely-sensed radiance measurement.

Inorganic synthesis planning currently relies primarily on heuristic approaches or machine-learning models trained on limited datasets, which constrains its generality. We demonstrate that language models, without task-specific fine-tuning, can recall synthesis conditions. Off-the-shelf models, such as GPT-4.1, Gemini 2.0 Flash and Llama 4 Maverick, achieve a Top-1 precursor-prediction accuracy of up to 53.8 % and a Top-5 performance of 66.1 % on a held-out set of 1,000 reactions. They also predict calcination and sintering temperatures with mean absolute errors below 126 °C, matching specialized regression methods. Ensembling these language models further enhances predictive accuracy and reduces inference cost per prediction by up to 70 %. We subsequently employ language models to generate 28,548 synthetic reaction recipes, which we combine with literature-mined examples to pretrain a transformer-based model, SyntMTE. After fine-tuning on the combined dataset, SyntMTE reduces mean-absolute error in sintering temperature prediction to 73 °C and in calcination temperature to 98 °C. This strategy improves models by up to 8.7 % compared with baselines trained exclusively on experimental data. Finally, in a case study on Li7La3Zr2O12 solid-state electrolytes, we demonstrate that SyntMTE reproduces the experimentally observed dopant-dependent sintering trends. Our hybrid workflow enables scalable, data-efficient inorganic synthesis planning.

Retrosynthesis strategically plans the synthesis of a chemical target compound from simpler, readily available precursor compounds. This process is critical for synthesizing novel inorganic materials, yet traditional methods in inorganic chemistry continue to rely on trial-and-error experimentation. Emerging machine-learning approaches struggle to generalize to entirely new reactions due to their reliance on known precursors, as they frame retrosynthesis as a multi-label classification task. To address these limitations, we propose Retro-Rank-In, a novel framework that reformulates the retrosynthesis problem by embedding target and precursor materials into a shared latent space and learning a pairwise ranker on a bipartite graph of inorganic compounds. We evaluate Retro-Rank-In's generalizability on challenging retrosynthesis dataset splits designed to mitigate data duplicates and overlaps. For instance, for Cr2AlB2, it correctly predicts the verified precursor pair CrB + Al despite never seeing them in training, a capability absent in prior work. Extensive experiments show that Retro-Rank-In sets a new state-of-the-art, particularly in out-of-distribution generalization and candidate set ranking, offering a powerful tool for accelerating inorganic material synthesis.

While inorganic retrosynthesis planning is essential in the field of chemical science, the application of machine learning in this area has been notably less explored compared to organic retrosynthesis planning. In this paper, we propose Retrieval-Retro for inorganic retrosynthesis planning, which implicitly extracts the precursor information of reference materials that are retrieved from the knowledge base regarding domain expertise in the field. Specifically, instead of directly employing the precursor information of reference materials, we propose implicitly extracting it with various attention layers, which enables the model to learn novel synthesis recipes more effectively. Moreover, during retrieval, we consider the thermodynamic relationship between target material and precursors, which is essential domain expertise in identifying the most probable precursor set among various options. Extensive experiments demonstrate the superiority of Retrieval-Retro in retrosynthesis planning, especially in discovering novel synthesis recipes, which is crucial for materials discovery. The source code for Retrieval-Retro is available at https://github.com/HeewoongNoh/Retrieval-Retro.

This paper provides a simulated laboratory for making use of Reinforcement Learning (RL) for chemical discovery. Since RL is fairly data intensive, training agents `on-the-fly' by taking actions in the real world is infeasible and possibly dangerous. Moreover, chemical processing and discovery involves challenges which are not commonly found in RL benchmarks and therefore offer a rich space to work in. We introduce a set of highly customizable and open-source RL environments, ChemGymRL, based on the standard Open AI Gym template. ChemGymRL supports a series of interconnected virtual chemical benches where RL agents can operate and train. The paper introduces and details each of these benches using well-known chemical reactions as illustrative examples, and trains a set of standard RL algorithms in each of these benches. Finally, discussion and comparison of the performances of several standard RL methods are provided in addition to a list of directions for future work as a vision for the further development and usage of ChemGymRL.

Synthesis prediction is a key accelerator for the rapid design of advanced materials. However, determining synthesis variables such as the choice of precursor materials is challenging for inorganic materials because the sequence of reactions during heating is not well understood. In this work, we use a knowledge base of 29,900 solid-state synthesis recipes, text-mined from the scientific literature, to automatically learn which precursors to recommend for the synthesis of a novel target material. The data-driven approach learns chemical similarity of materials and refers the synthesis of a new target to precedent synthesis procedures of similar materials, mimicking human synthesis design. When proposing five precursor sets for each of 2,654 unseen test target materials, the recommendation strategy achieves a success rate of at least 82%. Our approach captures decades of heuristic synthesis data in a mathematical form, making it accessible for use in recommendation engines and autonomous laboratories.

Scientists from the School of Energy and Power Engineering, Chongqing University, China, have discovered a highly efficient, time saving as well as a reliable machine learning (ML) method for the research and development of novel organic photovoltaic (OPV) materials. During the development of high performing OPV materials, if one can pre-establish the correlation between the structure of the designed material and its photovoltaic property, it becomes highly meaningful and time saving. The research is reported in the journal Science Advances. OPV cells are an easy and highly economical method for transforming the solar energy into electrical energy. Until now, the typical OPV materials-based research has focused on building a relationship between the newly developed OPV molecular material and its organic photovoltaic material properties.

In recent years, research efforts such as the Materials Genome Initiative and the Materials Project have produced a wealth of computational tools for designing new materials useful for a range of applications, from energy and electronics to aeronautics and civil engineering. But developing processes for producing those materials has continued to depend on a combination of experience, intuition, and manual literature reviews. A team of researchers at MIT, the University of Massachusetts at Amherst, and the University of California at Berkeley hope to close that materials-science automation gap, with a new artificial-intelligence system that would pore through research papers to deduce "recipes" for producing particular materials. "Computational materials scientists have made a lot of progress in the'what' to make -- what material to design based on desired properties," says Elsa Olivetti, the Atlantic Richfield Assistant Professor of Energy Studies in MIT's Department of Materials Science and Engineering (DMSE). "But because of that success, the bottleneck has shifted to, 'Okay, now how do I make it?'"