Daily Papers

The vast chemical design space and complex, interdependent design variables make catalyst discovery for targeted properties highly labor- and resource-intensive. Although generative models have emerged as a promising solution, existing approaches are generally limited to single-property conditioning or narrow chemical spaces. Here, we present Catalyst Diffusion Transformer (CatDiT), a unified framework for inverse catalyst design that generates valid and novel structures ranging from intermetallic alloys to oxide surfaces. By learning compressed latent representations, CatDiT enables efficient training and rapid sampling while supporting simultaneous conditioning on adsorbate type, binding energy, and catalyst class. The model provides reliable control of discrete properties and directional control of continuous properties, enriching candidate pools for reaction-specific catalyst discovery. As a representative application, multi-conditional generation for the nitrogen reduction reaction (NRR) yields 28 density functional theory (DFT)-relaxed alloy candidates that satisfy the target activity window and lie above the pure-metal *N-*H scaling line, corresponding to a ~1.5-fold enrichment over the source distribution. These results establish CatDiT as a practical and scalable approach for property-directed catalyst inverse design and targeted catalyst generation.

A central challenge of the clean energy transition is the development of catalysts for low-emissions technologies. Recent advances in Machine Learning for quantum chemistry drastically accelerate the computation of catalytic activity descriptors such as adsorption energies. Here we introduce AdsorbRL, a Deep Reinforcement Learning agent aiming to identify potential catalysts given a multi-objective binding energy target, trained using offline learning on the Open Catalyst 2020 and Materials Project data sets. We experiment with Deep Q-Network agents to traverse the space of all ~160,000 possible unary, binary and ternary compounds of 55 chemical elements, with very sparse rewards based on adsorption energy known for only between 2,000 and 3,000 catalysts per adsorbate. To constrain the actions space, we introduce Random Edge Traversal and train a single-objective DQN agent on the known states subgraph, which we find strengthens target binding energy by an average of 4.1 eV. We extend this approach to multi-objective, goal-conditioned learning, and train a DQN agent to identify materials with the highest (respectively lowest) adsorption energies for multiple simultaneous target adsorbates. We experiment with Objective Sub-Sampling, a novel training scheme aimed at encouraging exploration in the multi-objective setup, and demonstrate simultaneous adsorption energy improvement across all target adsorbates, by an average of 0.8 eV. Overall, our results suggest strong potential for Deep Reinforcement Learning applied to the inverse catalysts design problem.

Inverse design refers to the problem of optimizing the input of an objective function in order to enact a target outcome. For many real-world engineering problems, the objective function takes the form of a simulator that predicts how the system state will evolve over time, and the design challenge is to optimize the initial conditions that lead to a target outcome. Recent developments in learned simulation have shown that graph neural networks (GNNs) can be used for accurate, efficient, differentiable estimation of simulator dynamics, and support high-quality design optimization with gradient- or sampling-based optimization procedures. However, optimizing designs from scratch requires many expensive model queries, and these procedures exhibit basic failures on either non-convex or high-dimensional problems.In this work, we show how denoising diffusion models (DDMs) can be used to solve inverse design problems efficiently and propose a particle sampling algorithm for further improving their efficiency. We perform experiments on a number of fluid dynamics design challenges, and find that our approach substantially reduces the number of calls to the simulator compared to standard techniques.

Inverse design, where we seek to design input variables in order to optimize an underlying objective function, is an important problem that arises across fields such as mechanical engineering to aerospace engineering. Inverse design is typically formulated as an optimization problem, with recent works leveraging optimization across learned dynamics models. However, as models are optimized they tend to fall into adversarial modes, preventing effective sampling. We illustrate that by instead optimizing over the learned energy function captured by the diffusion model, we can avoid such adversarial examples and significantly improve design performance. We further illustrate how such a design system is compositional, enabling us to combine multiple different diffusion models representing subcomponents of our desired system to design systems with every specified component. In an N-body interaction task and a challenging 2D multi-airfoil design task, we demonstrate that by composing the learned diffusion model at test time, our method allows us to design initial states and boundary shapes that are more complex than those in the training data. Our method generalizes to more objects for N-body dataset and discovers formation flying to minimize drag in the multi-airfoil design task. Project website and code can be found at https://github.com/AI4Science-WestlakeU/cindm.

Inverse materials design starts from target functionality and searches for structures that can realize it. Its value in closed-loop discovery depends not only on prediction performance, but also on whether expensive first-principles results are independently validated, provenance-recorded, and admitted as feedback only when evidence is sufficient. This is especially important for composite properties such as carrier mobility, where a final scalar value hides intermediate quantities, fit quality, convergence history, and workflow assumptions. Here we present InvDesMobility, a reliability-gated first-principles feedback framework that integrates multi-agent automated DFT, evidence stratification, generative structure proposal, acquisition ranking, and auditable release. Using 516 2DMatPedia-derived candidates, the workflow produced 280 QC-passed materials and 573 retained carrier-direction seed channels after channel-level reliability gating. These records were split into two feedback objects: relaxed structures updated the generative model, while retained mobility channels trained the acquisition model and set validation priority. Over multiple iterations, InvDesMobility screened 2.4 x 10^6 structures, submitted 102 candidates for DFT validation, and retained 86 reliability-gated generated channels across 41 formulas. Overall, the main contribution is not a fixed list of high-mobility materials, but a transferable feedback contract that makes closed-loop inverse design both useful and auditable when learning from expensive calculated properties. All source data, retained feedback records, and workflows are available at https://github.com/DreamLufei/invDesMobility, with an accompanying evidence website at https://dreamlufei.github.io/invDesMobility/.

Discovering functional crystalline materials entails navigating an immense combinatorial design space. While recent advances in generative artificial intelligence have enabled the sampling of chemically plausible compositions and structures, a fundamental challenge remains: the objective misalignment between likelihood-based sampling in generative modelling and targeted focus on underexplored regions where novel compounds reside. Here, we introduce a reinforcement learning framework that guides latent denoising diffusion models toward diverse and novel, yet thermodynamically viable crystalline compounds. Our approach integrates group relative policy optimisation with verifiable, multi-objective rewards that jointly balance creativity, stability, and diversity. Beyond de novo generation, we demonstrate enhanced property-guided design that preserves chemical validity, while targeting desired functional properties. This approach establishes a modular foundation for controllable AI-driven inverse design that addresses the novelty-validity trade-off across scientific discovery applications of generative models.

The efficient exploration of chemical space to design molecules with intended properties enables the accelerated discovery of drugs, materials, and catalysts, and is one of the most important outstanding challenges in chemistry. Encouraged by the recent surge in computer power and artificial intelligence development, many algorithms have been developed to tackle this problem. However, despite the emergence of many new approaches in recent years, comparatively little progress has been made in developing realistic benchmarks that reflect the complexity of molecular design for real-world applications. In this work, we develop a set of practical benchmark tasks relying on physical simulation of molecular systems mimicking real-life molecular design problems for materials, drugs, and chemical reactions. Additionally, we demonstrate the utility and ease of use of our new benchmark set by demonstrating how to compare the performance of several well-established families of algorithms. Surprisingly, we find that model performance can strongly depend on the benchmark domain. We believe that our benchmark suite will help move the field towards more realistic molecular design benchmarks, and move the development of inverse molecular design algorithms closer to designing molecules that solve existing problems in both academia and industry alike.

A key challenge in machine learning is to explain how learning dynamics select among the many solutions that achieve identical loss values in overparameterized models - a phenomenon known as implicit bias. Controlling this bias provides a direct mechanism on learned representations, which are central to interpretability, robustness, and reasoning in modern AI systems. Yet, despite its importance, existing explanations remain largely ad hoc and lack a unifying mechanism. We develop a theoretical and constructive framework in which implicit bias emerges as a geometric correction induced by the interplay between gradient noise and continuous symmetries of the loss. We compute the induced bias across a range of architectures, predicting new behaviors and explaining known ones. The approach also enables inverse design: by engineering predictor - preserving parameterizations, it is possible to shape the bias, with sparsity and spectral sparsity emerging as canonical instances. Numerical experiments support the theory and validate the inverse - design framework in controlled settings.

High throughput experimentation tools, machine learning (ML) methods, and open material databases are radically changing the way new materials are discovered. From the experimentally driven approach in the past, we are moving quickly towards the artificial intelligence (AI) driven approach, realizing the 'inverse design' capabilities that allow the discovery of new materials given the desired properties. This review aims to discuss different principles of AI-driven generative models that are applicable for materials discovery, including different materials representations available for this purpose. We will also highlight specific applications of generative models in designing new catalysts, semiconductors, polymers, or crystals while addressing challenges such as data scarcity, computational cost, interpretability, synthesizability, and dataset biases. Emerging approaches to overcome limitations and integrate AI with experimental workflows will be discussed, including multimodal models, physics informed architectures, and closed-loop discovery systems. This review aims to provide insights for researchers aiming to harness AI's transformative potential in accelerating materials discovery for sustainability, healthcare, and energy innovation.

Catalyst discovery and optimization is key to solving many societal and energy challenges including solar fuels synthesis, long-term energy storage, and renewable fertilizer production. Despite considerable effort by the catalysis community to apply machine learning models to the computational catalyst discovery process, it remains an open challenge to build models that can generalize across both elemental compositions of surfaces and adsorbate identity/configurations, perhaps because datasets have been smaller in catalysis than related fields. To address this we developed the OC20 dataset, consisting of 1,281,040 Density Functional Theory (DFT) relaxations (~264,890,000 single point evaluations) across a wide swath of materials, surfaces, and adsorbates (nitrogen, carbon, and oxygen chemistries). We supplemented this dataset with randomly perturbed structures, short timescale molecular dynamics, and electronic structure analyses. The dataset comprises three central tasks indicative of day-to-day catalyst modeling and comes with pre-defined train/validation/test splits to facilitate direct comparisons with future model development efforts. We applied three state-of-the-art graph neural network models (CGCNN, SchNet, Dimenet++) to each of these tasks as baseline demonstrations for the community to build on. In almost every task, no upper limit on model size was identified, suggesting that even larger models are likely to improve on initial results. The dataset and baseline models are both provided as open resources, as well as a public leader board to encourage community contributions to solve these important tasks.

Inverse molecular design with diffusion models holds great potential for advancements in material and drug discovery. Despite success in unconditional molecular generation, integrating multiple properties such as synthetic score and gas permeability as condition constraints into diffusion models remains unexplored. We present the Graph Diffusion Transformer (Graph DiT) for multi-conditional molecular generation. Graph DiT integrates an encoder to learn numerical and categorical property representations with the Transformer-based denoiser. Unlike previous graph diffusion models that add noise separately on the atoms and bonds in the forward diffusion process, Graph DiT is trained with a novel graph-dependent noise model for accurate estimation of graph-related noise in molecules. We extensively validate Graph DiT for multi-conditional polymer and small molecule generation. Results demonstrate the superiority of Graph DiT across nine metrics from distribution learning to condition control for molecular properties. A polymer inverse design task for gas separation with feedback from domain experts further demonstrates its practical utility.

Automated presentation generation remains a challenging task requiring coherent content creation, visual design, and audience-aware communication. This work proposes an OpenEnv-compatible reinforcement learning environment where LLM agents learn to research topics, plan content, and generate professional HTML slide presentations through tool use. We introduce a multi-component reward system combining structural validation, render quality assessment, LLM-based aesthetic scoring, content quality metrics, and an inverse specification reward that measures how faithfully generated slides convey their intended purpose. The inverse specification reward, an "inverse task" where an LLM attempts to recover the original specification from generated slides, provides a holistic quality signal. Our approach fine-tunes Qwen2.5-Coder-7B via GRPO, training only 0.5% of parameters on prompts derived from expert demonstrations collected using Claude Opus 4.6. Experiments on 48 diverse business briefs across six models demonstrate that our fine-tuned 7B model achieves 91.2% of Claude Opus 4.6's quality while improving 33.1% over the base model. The six-model comparison reveals that instruction adherence and tool-use compliance, rather than raw parameter count, determine agentic task performance. We contribute SlideRL, an open-source dataset of 288 multi-turn rollout trajectories across all six models: https://huggingface.co/datasets/KarthikRagunathAnandaKumar/sliderl-multi-turn-rollouts Code: https://github.com/pushing-the-frontier/slide-forge-llm

Optical multilayer thin film structures have been widely used in numerous photonic applications. However, existing inverse design methods have many drawbacks because they either fail to quickly adapt to different design targets, or are difficult to suit for different types of structures, e.g., designing for different materials at each layer. These methods also cannot accommodate versatile design situations under different angles and polarizations. In addition, how to benefit practical fabrications and manufacturing has not been extensively considered yet. In this work, we introduce OptoGPT (Opto Generative Pretrained Transformer), a decoder-only transformer, to solve all these drawbacks and issues simultaneously.

Understanding how nano- or micro-scale structures and material properties can be optimally configured to attain specific functionalities remains a fundamental challenge. Photonic metasurfaces, for instance, can be spectrally tuned through material choice and structural geometry to achieve unique optical responses. However, existing numerical design methods require prior identification of specific material-structure combinations, or device classes, as the starting point for optimization. As such, a unified solution that simultaneously optimizes across materials and geometries has yet to be realized. To overcome these challenges, we present a global deep learning-based inverse design framework, where a conditional deep convolutional generative adversarial network is trained on colored images encoded with a range of material and structural parameters, including refractive index, plasma frequency, and geometric design. We demonstrate that, in response to target absorption spectra, the network can identify an effective metasurface in terms of its class, materials properties, and overall shape. Furthermore, the model can arrive at multiple design variants with distinct materials and structures that present nearly identical absorption spectra. Our proposed framework is thus an important step towards global photonics and materials design strategies that can identify combinations of device categories, material properties, and geometric parameters which algorithmically deliver a sought functionality.

The search for low-cost, durable, and effective catalysts is essential for green hydrogen production and carbon dioxide upcycling to help in the mitigation of climate change. Discovery of new catalysts is currently limited by the gap between what AI-accelerated computational models predict and what experimental studies produce. To make progress, large and diverse experimental datasets are needed that are reproducible and tested at industrially-relevant conditions. We address these needs by utilizing a comprehensive high-throughput characterization and experimental pipeline to create the Open Catalyst Experiments 2024 (OCX24) dataset. The dataset contains 572 samples synthesized using both wet and dry methods with X-ray fluorescence and X-ray diffraction characterization. We prepared 441 gas diffusion electrodes, including replicates, and evaluated them using zero-gap electrolysis for carbon dioxide reduction (CO_2RR) and hydrogen evolution reactions (HER) at current densities up to 300 mA/cm^2. To find correlations with experimental outcomes and to perform computational screens, DFT-verified adsorption energies for six adsorbates were calculated on sim20,000 inorganic materials requiring 685 million AI-accelerated relaxations. Remarkably from this large set of materials, a data driven Sabatier volcano independently identified Pt as being a top candidate for HER without having any experimental measurements on Pt or Pt-alloy samples. We anticipate the availability of experimental data generated specifically for AI training, such as OCX24, will significantly improve the utility of computational models in selecting materials for experimental screening.

A genetic algorithm is suitable for exploring large search spaces as it finds an approximate solution. Because of this advantage, genetic algorithm is effective in exploring vast and unknown space such as molecular search space. Though the algorithm is suitable for searching vast chemical space, it is difficult to optimize pharmacological properties while maintaining molecular substructure. To solve this issue, we introduce a genetic algorithm featuring a constrained molecular inverse design. The proposed algorithm successfully produces valid molecules for crossover and mutation. Furthermore, it optimizes specific properties while adhering to structural constraints using a two-phase optimization. Experiments prove that our algorithm effectively finds molecules that satisfy specific properties while maintaining structural constraints.

Inverse design of solid-state materials with desired properties represents a formidable challenge in materials science. Although recent generative models have demonstrated potential, their adoption has been hindered by limitations such as inefficiency, architectural constraints and restricted open-source availability. The representation of crystal structures using the SLICES (Simplified Line-Input Crystal-Encoding System) notation as a string of characters enables the use of state-of-the-art natural language processing models, such as Transformers, for crystal design. Drawing inspiration from the success of GPT models in generating coherent text, we trained a generative Transformer on the next-token prediction task to generate solid-state materials with targeted properties. We demonstrate MatterGPT's capability to generate de novo crystal structures with targeted single properties, including both lattice-insensitive (formation energy) and lattice-sensitive (band gap) properties. Furthermore, we extend MatterGPT to simultaneously target multiple properties, addressing the complex challenge of multi-objective inverse design of crystals. Our approach showcases high validity, uniqueness, and novelty in generated structures, as well as the ability to generate materials with properties beyond the training data distribution. This work represents a significant step forward in computational materials discovery, offering a powerful and open tool for designing materials with tailored properties for various applications in energy, electronics, and beyond.

Procedural Content Generation (PCG) is powerful in creating high-quality 3D contents, yet controlling it to produce desired shapes is difficult and often requires extensive parameter tuning. Inverse Procedural Content Generation aims to automatically find the best parameters under the input condition. However, existing sampling-based and neural network-based methods still suffer from numerous sample iterations or limited controllability. In this work, we present DI-PCG, a novel and efficient method for Inverse PCG from general image conditions. At its core is a lightweight diffusion transformer model, where PCG parameters are directly treated as the denoising target and the observed images as conditions to control parameter generation. DI-PCG is efficient and effective. With only 7.6M network parameters and 30 GPU hours to train, it demonstrates superior performance in recovering parameters accurately, and generalizing well to in-the-wild images. Quantitative and qualitative experiment results validate the effectiveness of DI-PCG in inverse PCG and image-to-3D generation tasks. DI-PCG offers a promising approach for efficient inverse PCG and represents a valuable exploration step towards a 3D generation path that models how to construct a 3D asset using parametric models.

Generative models have recently shown great promise for accelerating the design and discovery of new functional materials. Conditional generation enhances this capacity by allowing inverse design, where specific desired properties can be requested during the generation process. However, conditioning of transformer-based approaches, in particular, is constrained by discrete tokenisation schemes and the risk of catastrophic forgetting during fine-tuning. This work introduces CrystaLLM-π (property injection), a conditional autoregressive framework that integrates continuous property representations directly into the transformer's attention mechanism. Two architectures, Property-Key-Value (PKV) Prefix attention and PKV Residual attention, are presented. These methods bypass inefficient sequence-level tokenisation and preserve foundational knowledge from unsupervised pre-training on Crystallographic Information Files (CIFs) as textual input. We establish the efficacy of these mechanisms through systematic robustness studies and evaluate the framework's versatility across two distinct tasks. First, for structure recovery, the model processes high-dimensional, heterogeneous X-ray diffraction patterns, achieving structural accuracy competitive with specialised models and demonstrating applications to experimental structure recovery and polymorph differentiation. Second, for materials discovery, the model is fine-tuned on a specialised photovoltaic dataset to generate novel, stable candidates validated by Density Functional Theory (DFT). It implicitly learns to target optimal band gap regions for high photovoltaic efficiency, demonstrating a capability to map complex structure-property relationships. CrystaLLM-π provides a unified, flexible, and computationally efficient framework for inverse materials design.

Computational catalysis is playing an increasingly significant role in the design of catalysts across a wide range of applications. A common task for many computational methods is the need to accurately compute the minimum binding energy - the adsorption energy - for an adsorbate and a catalyst surface of interest. Traditionally, the identification of low energy adsorbate-surface configurations relies on heuristic methods and researcher intuition. As the desire to perform high-throughput screening increases, it becomes challenging to use heuristics and intuition alone. In this paper, we demonstrate machine learning potentials can be leveraged to identify low energy adsorbate-surface configurations more accurately and efficiently. Our algorithm provides a spectrum of trade-offs between accuracy and efficiency, with one balanced option finding the lowest energy configuration, within a 0.1 eV threshold, 86.33% of the time, while achieving a 1331x speedup in computation. To standardize benchmarking, we introduce the Open Catalyst Dense dataset containing nearly 1,000 diverse surfaces and 85,658 unique configurations.

Inverse graphics is a longstanding and highly underconstrained problem that seeks to reconstruct images as editable 3D scenes which can be rendered, relit, and manipulated. In this work, we investigate whether pretrained vision-language models (VLMs) can perform executable inverse graphics directly from a single image by reconstructing a scene as an editable Blender program, without relying on specialized 2D or 3D foundation models, differentiable rendering, or multi-view supervision. We introduce Staged Executable Inverse Graphics (SEIG), an agentic framework that reconstructs a 3D scene from a single image by progressively refining scene factors including geometry, materials, composition, and lighting directly in executable Blender code space. We evaluate our framework across diverse scenes using a range of reconstruction metrics spanning pixel-level, perceptual, and semantic fidelity. Our experiments show that staged reconstruction substantially improves reconstruction fidelity, highlighting the importance of task decomposition for executable inverse graphics with general-purpose VLMs. Finally, we showcase various downstream applications enabled by the reconstructed editable Blender scenes.

In computer-aided engineering design, the goal of a designer is to find an optimal design on a given requirement using the numerical simulator in loop with an optimization method. In this design optimization process, a good design optimization process is one that can reduce the time from inception to design. In this work, we take a class of design problem, that is computationally cheap to evaluate but has high dimensional design space. In such cases, traditional surrogate-based optimization does not offer any benefits. In this work, we propose an alternative way to use ML model to surrogate the design process that formulates the search problem as an inverse problem and can save time by finding the optimal design or at least a good initial seed design for optimization. By using this trained surrogate model with the traditional optimization method, we can get the best of both worlds. We call this as Surrogate Assisted Optimization (SAO)- a hybrid approach by mixing ML surrogate with the traditional optimization method. Empirical evaluations of propeller design problems show that a better efficient design can be found in fewer evaluations using SAO.

Single-atom catalysts (SACs) have emerged as frontiers for catalyzing chemical reactions, yet the diverse combinations of active elements and support materials, the nature of coordination environments, elude traditional methodologies in searching optimal SAC systems with superior catalytic performance. Herein, by integrating multi-branch Convolutional Neural Network (CNN) analysis models to hybrid descriptor based activity volcano plot, 2D SAC system composed of diverse metallic single atoms anchored on six type of 2D supports, including graphitic carbon nitride, nitrogen-doped graphene, graphene with dual-vacancy, black phosphorous, boron nitride, and C2N, are screened for efficient CO2RR. Starting from establishing a correlation map between the adsorption energies of intermediates and diverse electronic and elementary descriptors, sole singular descriptor lost magic to predict catalytic activity. Deep learning method utilizing multi-branch CNN model therefore was employed, using 2D electronic density of states as input to predict adsorption energies. Hybrid-descriptor enveloping both C- and O-types of CO2RR intermediates was introduced to construct volcano plots and limiting potential periodic table, aiming for intuitive screening of catalyst candidates for efficient CO2 reduction to CH4. The eDOS occlusion experiments were performed to unravel individual orbital contribution to adsorption energy. To explore the electronic scale principle governing practical engineering catalytic CO2RR activity, orbitalwise eDOS shifting experiments based on CNN model were employed. The study involves examining the adsorption energy and, consequently, catalytic activities while varying supported single atoms. This work offers a tangible framework to inform both theoretical screening and experimental synthesis, thereby paving the way for systematically designing efficient SACs.

Diffusion models are widely used for generative tasks across domains. Given a pre-trained diffusion model, it is often desirable to fine-tune it further either to correct for errors in learning or to align with downstream applications. Towards this, we examine the effect of shaping the distribution at intermediate noise levels induced by diffusion models. First, we show that existing variants of Rejection sAmpling based Fine-Tuning (RAFT), which we unify as GRAFT, can implicitly perform KL regularized reward maximization with reshaped rewards. Motivated by this observation, we introduce P-GRAFT to shape distributions at intermediate noise levels and demonstrate empirically that this can lead to more effective fine-tuning. We mathematically explain this via a bias-variance tradeoff. Next, we look at correcting learning errors in pre-trained flow models based on the developed mathematical framework. In particular, we propose inverse noise correction, a novel algorithm to improve the quality of pre-trained flow models without explicit rewards. We empirically evaluate our methods on text-to-image(T2I) generation, layout generation, molecule generation and unconditional image generation. Notably, our framework, applied to Stable Diffusion v2, improves over policy gradient methods on popular T2I benchmarks in terms of VQAScore and shows an 8.81% relative improvement over the base model. For unconditional image generation, inverse noise correction improves FID of generated images at lower FLOPs/image.

Metamaterials with functional responses can exhibit varying properties under different conditions (e.g., wave-based responses or deformation-induced property variation). This work addresses the rapid inverse design of such metamaterials to meet target qualitative functional behaviors, a challenge due to its intractability and non-unique solutions. Unlike data-intensive and non-interpretable deep-learning-based methods, we propose the Random-forest-based Interpretable Generative Inverse Design (RIGID), a single-shot inverse design method for fast generation of metamaterial designs with on-demand functional behaviors. RIGID leverages the interpretability of a random forest-based "designrightarrowresponse" forward model, eliminating the need for a more complex "responserightarrowdesign" inverse model. Based on the likelihood of target satisfaction derived from the trained random forest, one can sample a desired number of design solutions using Markov chain Monte Carlo methods. We validate RIGID on acoustic and optical metamaterial design problems, each with fewer than 250 training samples. Compared to the genetic algorithm-based design generation approach, RIGID generates satisfactory solutions that cover a broader range of the design space, allowing for better consideration of additional figures of merit beyond target satisfaction. This work offers a new perspective on solving on-demand inverse design problems, showcasing the potential for incorporating interpretable machine learning into generative design under small data constraints.

Diffusion model-based inverse problem solvers have shown impressive performance, but are limited in speed, mostly as they require reverse diffusion sampling starting from noise. Several recent works have tried to alleviate this problem by building a diffusion process, directly bridging the clean and the corrupted for specific inverse problems. In this paper, we first unify these existing works under the name Direct Diffusion Bridges (DDB), showing that while motivated by different theories, the resulting algorithms only differ in the choice of parameters. Then, we highlight a critical limitation of the current DDB framework, namely that it does not ensure data consistency. To address this problem, we propose a modified inference procedure that imposes data consistency without the need for fine-tuning. We term the resulting method data Consistent DDB (CDDB), which outperforms its inconsistent counterpart in terms of both perception and distortion metrics, thereby effectively pushing the Pareto-frontier toward the optimum. Our proposed method achieves state-of-the-art results on both evaluation criteria, showcasing its superiority over existing methods.

Diffusion models have demonstrated remarkable success in various domains, including molecular generation. However, conditional molecular generation remains a fundamental challenge due to an intrinsic trade-off between targeting specific chemical properties and generating meaningful samples from the data distribution. In this work, we present Time-Aware Conditional Synthesis (TACS), a novel approach to conditional generation on diffusion models. It integrates adaptively controlled plug-and-play "online" guidance into a diffusion model, driving samples toward the desired properties while maintaining validity and stability. A key component of our algorithm is our new type of diffusion sampler, Time Correction Sampler (TCS), which is used to control guidance and ensure that the generated molecules remain on the correct manifold at each reverse step of the diffusion process at the same time. Our proposed method demonstrates significant performance in conditional 3D molecular generation and offers a promising approach towards inverse molecular design, potentially facilitating advancements in drug discovery, materials science, and other related fields.

Diffusion Language Models (DLMs) have recently achieved strong results in text generation. However, their multi-step sampling leads to slow inference, limiting practical use. To address this, we extend Inverse Distillation, a technique originally developed to accelerate continuous diffusion models, to the discrete setting. Nonetheless, this extension introduces both theoretical and practical challenges. From a theoretical perspective, the inverse distillation objective lacks uniqueness guarantees, which may lead to suboptimal solutions. From a practical standpoint, backpropagation in the discrete space is non-trivial and often unstable. To overcome these challenges, we first provide a theoretical result demonstrating that our inverse formulation admits a unique solution, thereby ensuring valid optimization. We then introduce gradient-stable relaxations to support effective training. As a result, experiments on multiple DLMs show that our method, Inverse-distilled Diffusion Language Models (IDLM), reduces the number of inference steps by 4x-64x, while preserving the teacher model's entropy and generative perplexity.

A prevalent assumption in LLM agent deployment holds that more structured harnesses universally improve reliability, and that higher-capability models need proportionally less structural guidance -- together implying a monotone inverse relationship between model capability tier and optimal harness complexity. We test this hypothesis through a controlled 432-run experiment crossing six models across four capability tiers with three harness conditions (light, balanced, strict) on HEAT-24, a 24-task synthetic benchmark with git-based workspace verification. Our results refute the monotone inverse relationship on two fronts. First, for the frontier chat model evaluated (Gemini 2.5 Flash), increased harness verbosity lowers VTSR by 29-38 percentage points -- a harness-complexity paradox. Second, for the frontier reasoning model evaluated (Qwen3.5-122B, extended thinking enabled), strict harness achieves the highest VTSR (91.7%) and the lowest latency, the opposite of the prediction. Within the constrained tier, a 2B model (Gemma4:e2B) matches strong-open-tier stability at 91.7% across all harnesses. Because each tier is represented by a single model in this study, these results should be interpreted as model-specific observations; harness sensitivity appears non-monotone across the models evaluated, and depends critically on model type (chat vs. reasoning). We introduce a six-label failure taxonomy showing that format_violation dominates capable-model failures while wrong_file dominates low-capability failures, and we derive practical tier-aware harness selection guidelines.

Structural topology optimization (TO) is central to engineering design but remains computationally intensive due to complex physics and hard constraints. Existing deep-learning methods are limited to fixed square grids, a few hand-coded boundary conditions, and post-hoc optimization, preventing general deployment. We introduce Optimize Any Topology (OAT), a foundation-model framework that directly predicts minimum-compliance layouts for arbitrary aspect ratios, resolutions, volume fractions, loads, and fixtures. OAT combines a resolution- and shape-agnostic autoencoder with an implicit neural-field decoder and a conditional latent-diffusion model trained on OpenTO, a new corpus of 2.2 million optimized structures covering 2 million unique boundary-condition configurations. On four public benchmarks and two challenging unseen tests, OAT lowers mean compliance up to 90% relative to the best prior models and delivers sub-1 second inference on a single GPU across resolutions from 64 x 64 to 256 x 256 and aspect ratios as high as 10:1. These results establish OAT as a general, fast, and resolution-free framework for physics-aware topology optimization and provide a large-scale dataset to spur further research in generative modeling for inverse design. Code & data can be found at https://github.com/ahnobari/OptimizeAnyTopology.

Standard evaluation protocols reveal a counterintuitive phenomenon: on 7.7% of benchmark problems spanning five datasets, larger language models underperform smaller ones by 28.4 percentage points despite 10-100x more parameters. Through systematic evaluation of 31 models (0.5B-405B parameters) across 1,485 problems, we identify the mechanism as spontaneous scale-dependent verbosity that introduces errors through overelaboration. Causal intervention experiments demonstrate this reflects correctable prompt design rather than fundamental capability limitations. Constraining large models to produce brief responses improves accuracy by 26 percentage points and reduces performance gaps by up to two-thirds. Most critically, brevity constraints completely reverse performance hierarchies on mathematical reasoning and scientific knowledge benchmarks, with large models achieving 7.7-15.9 percentage point advantages over small models -- direct inversions of the original gaps. These reversals prove large models possess superior latent capabilities that universal prompting masks. We validate findings through three independent contamination tests and demonstrate inverse scaling operates continuously across the full parameter spectrum, with dataset-specific optimal scales ranging from 0.5B to 3.0B parameters. Our results establish that maximizing large model performance requires scale-aware prompt engineering rather than universal evaluation protocols, with immediate implications for deployment: prompt adaptation simultaneously improves accuracy and reduces computational costs.

We introduce Multi-Objective Counterfactuals for Design (MCD), a novel method for counterfactual optimization in design problems. Counterfactuals are hypothetical situations that can lead to a different decision or choice. In this paper, the authors frame the counterfactual search problem as a design recommendation tool that can help identify modifications to a design, leading to better functional performance. MCD improves upon existing counterfactual search methods by supporting multi-objective queries, which are crucial in design problems, and by decoupling the counterfactual search and sampling processes, thus enhancing efficiency and facilitating objective tradeoff visualization. The paper demonstrates MCD's core functionality using a two-dimensional test case, followed by three case studies of bicycle design that showcase MCD's effectiveness in real-world design problems. In the first case study, MCD excels at recommending modifications to query designs that can significantly enhance functional performance, such as weight savings and improvements to the structural safety factor. The second case study demonstrates that MCD can work with a pre-trained language model to suggest design changes based on a subjective text prompt effectively. Lastly, the authors task MCD with increasing a query design's similarity to a target image and text prompt while simultaneously reducing weight and improving structural performance, demonstrating MCD's performance on a complex multimodal query. Overall, MCD has the potential to provide valuable recommendations for practitioners and design automation researchers looking for answers to their ``What if'' questions by exploring hypothetical design modifications and their impact on multiple design objectives. The code, test problems, and datasets used in the paper are available to the public at decode.mit.edu/projects/counterfactuals/.

We report a series of deep learning models to solve complex forward and inverse design problems in molecular modeling and design. Using both diffusion models inspired by nonequilibrium thermodynamics and attention-based transformer architectures, we demonstrate a flexible framework to capture complex chemical structures. First trained on the QM9 dataset and a series of quantum mechanical properties (e.g. homo, lumo, free energy, heat capacity, etc.), we then generalize the model to study and design key properties of deep eutectic solvents. In addition to separate forward and inverse models, we also report an integrated fully prompt-based multi-task generative pretrained transformer model that solves multiple forward, inverse design, and prediction tasks, flexibly and within one model. We show that the multi-task generative model has the overall best performance and allows for flexible integration of multiple objectives, within one model, and for distinct chemistries, suggesting that synergies emerge during training of this large language model. Trained jointly in tasks related to the QM9 dataset and deep eutectic solvents (DESs), the model can predict various quantum mechanical properties and critical properties to achieve deep eutectic solvent behavior. Several novel combinations of DESs are proposed based on this framework.

Recent approaches in controllable novel view video generation often rely on fine-tuning pre-trained Video Diffusion Models (VDMs). This dominant paradigm is computationally expensive and frequently suffers from catastrophic forgetting of the model's original generative priors. To address this challenge, here we propose InverseCrafter, a VDM training-free framework that reformulates novel view video generation as an inpainting-based inverse problem in the latent space, eliminating the need for any annotated 4D training data. The core of our method is to establish operator equivalence by employing a lightweight latent mask encoder to define a latent-domain masking operation via a continuous, multi-channel representation. This principled representation faithfully models the forward process in the latent domain, enabling efficient, backpropagation-free solvers while bypassing the costly bottleneck of repeated VAE operations. InverseCrafter achieves high-fidelity, spatio-temporally coherent novel view synthesis with near-zero additional inference overhead and excels at general-purpose video inpainting and editing by fully preserving the pre-trained VDM's generative capabilities.

Machine-learning generative methods for material design are constructed by representing a given chemical structure, either a solid or a molecule, over appropriate atomic features, generally called structural descriptors. These must be fully descriptive of the system, must facilitate the training process and must be invertible, so that one can extract the atomic configurations corresponding to the output of the model. In general, this last requirement is not automatically satisfied by the most efficient structural descriptors, namely the representation is not directly invertible. Such drawback severely limits our freedom of choice in selecting the most appropriate descriptors for the problem, and thus our flexibility to construct generative models. In this work, we present a general optimization method capable of inverting any local many-body descriptor of the chemical environment, back to a cartesian representation. The algorithm is then implemented together with the bispectrum representation of the local structure and demonstrated for a number of molecules. The scheme presented here, thus, represents a general approach to the inversion of structural descriptors, enabling the construction of efficient structural generative models.

Inverse reinforcement learning (IRL) is typically formulated as maximizing entropy subject to matching the distribution of expert trajectories. Classical (dual-ascent) IRL guarantees monotonic performance improvement but requires fully solving an RL problem each iteration to compute dual gradients. More recent adversarial methods avoid this cost at the expense of stability and monotonic dual improvement, by directly optimizing the primal problem and using a discriminator to provide rewards. In this work, we bridge the gap between these approaches by enabling monotonic improvement of the reward function and policy without having to fully solve an RL problem at every iteration. Our key theoretical insight is that a trust-region-optimal policy for a reward function update can be globally optimal for a smaller update in the same direction. This smaller update allows us to explicitly optimize the dual objective while only relying on a local search around the current policy. In doing so, our approach avoids the training instabilities of adversarial methods, offers monotonic performance improvement, and learns a reward function in the traditional sense of IRL--one that can be globally optimized to match expert demonstrations. Our proposed algorithm, Trust Region Inverse Reinforcement Learning (TRIRL), outperforms state-of-the-art imitation learning methods across multiple challenging tasks by a factor of 2.4x in terms of aggregate inter-quartile mean, while recovering reward functions that generalize to system dynamics shifts.

This paper considers an aggregator of Electric Vehicles (EVs) who aims to learn the aggregate power of his/her fleet while also participating in the electricity market. The proposed approach is based on a data-driven inverse optimization (IO) method, which is highly nonlinear. To overcome such a caveat, we use a two-step estimation procedure which requires solving two convex programs. Both programs depend on penalty parameters that can be adjusted by using grid search. In addition, we propose the use of kernel regression to account for the nonlinear relationship between the behaviour of the pool of EVs and the explanatory variables, i.e., the past electricity prices and EV fleet's driving patterns. Unlike any other forecasting method, the proposed IO framework also allows the aggregator to derive a bid/offer curve, i.e. the tuple of price-quantity to be submitted to the electricity market, according to the market rules. We show the benefits of the proposed method against the machine-learning techniques that are reported to exhibit the best forecasting performance for this application in the technical literature.

Inverse graphics -- the task of inverting an image into physical variables that, when rendered, enable reproduction of the observed scene -- is a fundamental challenge in computer vision and graphics. Disentangling an image into its constituent elements, such as the shape, color, and material properties of the objects of the 3D scene that produced it, requires a comprehensive understanding of the environment. This requirement limits the ability of existing carefully engineered approaches to generalize across domains. Inspired by the zero-shot ability of large language models (LLMs) to generalize to novel contexts, we investigate the possibility of leveraging the broad world knowledge encoded in such models in solving inverse-graphics problems. To this end, we propose the Inverse-Graphics Large Language Model (IG-LLM), an inverse-graphics framework centered around an LLM, that autoregressively decodes a visual embedding into a structured, compositional 3D-scene representation. We incorporate a frozen pre-trained visual encoder and a continuous numeric head to enable end-to-end training. Through our investigation, we demonstrate the potential of LLMs to facilitate inverse graphics through next-token prediction, without the use of image-space supervision. Our analysis opens up new possibilities for precise spatial reasoning about images that exploit the visual knowledge of LLMs. We will release our code and data to ensure the reproducibility of our investigation and to facilitate future research at https://ig-llm.is.tue.mpg.de/

This paper puts forward an integrated microstructure design methodology that replaces the common existing design approaches: 1) reconstruction of microstructures, 2) analyzing and quantifying material properties, and 3) inverse design of materials using deep-learned generative and surrogate models. The long-standing issue of microstructure reconstruction is well addressed in this study using a new class of state-of-the-art generative model, the diffusion-based generative model (DGM). Moreover, the conditional formulation of DGM for guidance to the embedded desired material properties with a transformer-based attention mechanism enables the inverse design of multifunctional composites. A convolutional neural network (CNN)-based surrogate model is utilized to analyze the nonlinear material behavior to facilitate the prediction of material properties for building microstructure-property linkages. Combined, these generative and surrogate models enable large data processing and database construction that is often not affordable with resource-intensive finite element method (FEM)-based direct numerical simulation (DNS) and iterative reconstruction methods. An example case is presented to demonstrate the effectiveness of the proposed approach, which is designing mechanoluminescence (ML) particulate composites made of europium and dysprosium ions. The results show that the inversely-designed multiple ML microstructure candidates with the proposed generative and surrogate models meet the multiple design requirements (e.g., volume fraction, elastic constant, and light sensitivity). The evaluation of the generated samples' quality and the surrogate models' performance using appropriate metrics are also included. This assessment demonstrates that the proposed integrated methodology offers an end-to-end solution for practical material design applications.

Several studies have compared the in-distribution (ID) and out-of-distribution (OOD) performance of models in computer vision and NLP. They report a frequent positive correlation and some surprisingly never even observe an inverse correlation indicative of a necessary trade-off. The possibility of inverse patterns is important to determine whether ID performance can serve as a proxy for OOD generalization capabilities. This paper shows with multiple datasets that inverse correlations between ID and OOD performance do happen in real-world data - not only in theoretical worst-case settings. We also explain theoretically how these cases can arise even in a minimal linear setting, and why past studies could miss such cases due to a biased selection of models. Our observations lead to recommendations that contradict those found in much of the current literature. - High OOD performance sometimes requires trading off ID performance. - Focusing on ID performance alone may not lead to optimal OOD performance. It may produce diminishing (eventually negative) returns in OOD performance. - In these cases, studies on OOD generalization that use ID performance for model selection (a common recommended practice) will necessarily miss the best-performing models, making these studies blind to a whole range of phenomena.

Accelerated materials discovery is an urgent demand to drive advancements in fields such as energy conversion, storage, and catalysis. Property-directed generative design has emerged as a transformative approach for rapidly discovering new functional inorganic materials with multiple desired properties within vast and complex search spaces. However, this approach faces two primary challenges: data scarcity for functional properties and the multi-objective optimization required to balance competing tasks. Here, we present a multi-property-directed generative framework designed to overcome these limitations and enhance site symmetry-compliant crystal generation beyond P1 (translational) symmetry. By incorporating Wyckoff-position-based data augmentation and transfer learning, our framework effectively handles sparse and small functional datasets, enabling the generation of new stable materials simultaneously conditioned on targeted space group, band gap, and formation energy. Using this approach, we identified previously unknown thermodynamically and lattice-dynamically stable semiconductors in tetragonal, trigonal, and cubic systems, with bandgaps ranging from 0.13 to 2.20 eV, as validated by density functional theory (DFT) calculations. Additionally, we assessed their thermoelectric descriptors using DFT, indicating their potential suitability for thermoelectric applications. We believe our integrated framework represents a significant step forward in generative design of inorganic materials.

Diffusion models have achieved remarkable success in image generation and editing tasks. Inversion within these models aims to recover the latent noise representation for a real or generated image, enabling reconstruction, editing, and other downstream tasks. However, to date, most inversion approaches suffer from an intrinsic trade-off between reconstruction accuracy and editing flexibility. This limitation arises from the difficulty of maintaining both semantic alignment and structural consistency during the inversion process. In this work, we introduce Dual-Conditional Inversion (DCI), a novel framework that jointly conditions on the source prompt and reference image to guide the inversion process. Specifically, DCI formulates the inversion process as a dual-condition fixed-point optimization problem, minimizing both the latent noise gap and the reconstruction error under the joint guidance. This design anchors the inversion trajectory in both semantic and visual space, leading to more accurate and editable latent representations. Our novel setup brings new understanding to the inversion process. Extensive experiments demonstrate that DCI achieves state-of-the-art performance across multiple editing tasks, significantly improving both reconstruction quality and editing precision. Furthermore, we also demonstrate that our method achieves strong results in reconstruction tasks, implying a degree of robustness and generalizability approaching the ultimate goal of the inversion process.

Inverse reinforcement learning (IRL) offers a powerful and general framework for learning humans' latent preferences in route recommendation, yet no approach has successfully addressed planetary-scale problems with hundreds of millions of states and demonstration trajectories. In this paper, we introduce scaling techniques based on graph compression, spatial parallelization, and improved initialization conditions inspired by a connection to eigenvector algorithms. We revisit classic IRL methods in the routing context, and make the key observation that there exists a trade-off between the use of cheap, deterministic planners and expensive yet robust stochastic policies. This insight is leveraged in Receding Horizon Inverse Planning (RHIP), a new generalization of classic IRL algorithms that provides fine-grained control over performance trade-offs via its planning horizon. Our contributions culminate in a policy that achieves a 16-24% improvement in route quality at a global scale, and to the best of our knowledge, represents the largest published study of IRL algorithms in a real-world setting to date. We conclude by conducting an ablation study of key components, presenting negative results from alternative eigenvalue solvers, and identifying opportunities to further improve scalability via IRL-specific batching strategies.

Inverse rendering aims to recover both 3D geometry and physically meaningful material properties from images, enabling applications such as relighting and novel view synthesis. Optimization-based methods achieve high fidelity but require costly per-scene fitting, while image-space learning-based approaches often suffer from multi-view inconsistencies and lack an explicit 3D representation for stable novel view rendering. We present a feed-forward multi-view reconstruction framework for inverse rendering that directly predicts a structured 3D Gaussian representation with intrinsic material attributes. Each Gaussian primitive is parameterized by mean, normal, opacity, rotation, scale, albedo, metallic, and roughness, enabling a disentangled and physically grounded scene representation. Our model integrates priors from a material estimation network with a multi-view 3D reconstruction backbone, allowing joint prediction of geometry and reflectance parameters in a single forward pass. Experiments on synthetic and real-world datasets demonstrate improved multi-view consistency compared to 2D baselines, accurate material recovery, and stable novel view rendering. Our representation further supports physically-based relighting and more faithful modeling of view-dependent effects compared to existing RGB-based feed-forward reconstruction methods. Our project webpage is: https://poliik.github.io/invsplat/{https://poliik.github.io/invsplat/}.

Protein inverse folding, the design of an amino acid sequence based on a target 3D structure, is a fundamental problem of computational protein engineering. Existing methods either generate sequences without leveraging external knowledge or relying on protein language models (PLMs). The former omits the evolutionary information stored in protein databases, while the latter is parameter-inefficient and inflexible to adapt to ever-growing protein data. To overcome the above drawbacks, in this paper we propose a novel method, called retrieval-augmented denoising diffusion (RadDiff), for protein inverse folding. Given the target protein backbone, RadDiff uses a hierarchical search strategy to efficiently retrieve structurally similar proteins from large protein databases. The retrieved structures are then aligned residue-by-residue to the target to construct a position-specific amino acid profile, which serves as an evolutionary-informed prior that conditions the denoising process. A lightweight integration module is further designed to incorporate this prior effectively. Experimental results on the CATH, PDB, and TS50 datasets show that RadDiff consistently outperforms existing methods, improving sequence recovery rate by up to 19%. Experimental results also demonstrate that RadDiff generates highly foldable sequences and scales effectively with database size.

Designing urban spaces that provide pedestrian wind comfort and safety requires time-resolved Computational Fluid Dynamics (CFD) simulations, but their current computational cost makes extensive design exploration impractical. We introduce WinDiNet (Wind Diffusion Network), a pretrained video diffusion model that is repurposed as a fast, differentiable surrogate for this task. Starting from LTX-Video, a 2B-parameter latent video transformer, we fine-tune on 10,000 2D incompressible CFD simulations over procedurally generated building layouts. A systematic study of training regimes, conditioning mechanisms, and VAE adaptation strategies, including a physics-informed decoder loss, identifies a configuration that outperforms purpose-built neural PDE solvers. The resulting model generates full 112-frame rollouts in under a second. As the surrogate is end-to-end differentiable, it doubles as a physics simulator for gradient-based inverse optimization: given an urban footprint layout, we optimize building positions directly through backpropagation to improve wind safety as well as pedestrian wind comfort. Experiments on single- and multi-inlet layouts show that the optimizer discovers effective layouts even under challenging multi-objective configurations, with all improvements confirmed by ground-truth CFD simulations.

Normalizing flows are a promising tool for modeling probability distributions in physical systems. While state-of-the-art flows accurately approximate distributions and energies, applications in physics additionally require smooth energies to compute forces and higher-order derivatives. Furthermore, such densities are often defined on non-trivial topologies. A recent example are Boltzmann Generators for generating 3D-structures of peptides and small proteins. These generative models leverage the space of internal coordinates (dihedrals, angles, and bonds), which is a product of hypertori and compact intervals. In this work, we introduce a class of smooth mixture transformations working on both compact intervals and hypertori. Mixture transformations employ root-finding methods to invert them in practice, which has so far prevented bi-directional flow training. To this end, we show that parameter gradients and forces of such inverses can be computed from forward evaluations via the inverse function theorem. We demonstrate two advantages of such smooth flows: they allow training by force matching to simulation data and can be used as potentials in molecular dynamics simulations.

We consider the problem of antibody sequence design given 3D structural information. Building on previous work, we propose a fine-tuned inverse folding model that is specifically optimised for antibody structures and outperforms generic protein models on sequence recovery and structure robustness when applied on antibodies, with notable improvement on the hypervariable CDR-H3 loop. We study the canonical conformations of complementarity-determining regions and find improved encoding of these loops into known clusters. Finally, we consider the applications of our model to drug discovery and binder design and evaluate the quality of proposed sequences using physics-based methods.

Given the existence of various forward and inverse problems in combustion studies and applications that necessitate distinct methods for resolution, a framework to solve them in a unified way is critically needed. A promising approach is the integration of machine learning methods with governing equations of combustion systems, which exhibits superior generality and few-shot learning ability compared to purely data-driven methods. In this work, the FlamePINN-1D framework is proposed to solve the forward and inverse problems of 1D laminar flames based on physics-informed neural networks. Three cases with increasing complexity have been tested: Case 1 are freely-propagating premixed (FPP) flames with simplified physical models, while Case 2 and Case 3 are FPP and counterflow premixed (CFP) flames with detailed models, respectively. For forward problems, FlamePINN-1D aims to solve the flame fields and infer the unknown eigenvalues (such as laminar flame speeds) under the constraints of governing equations and boundary conditions. For inverse problems, FlamePINN-1D aims to reconstruct the continuous fields and infer the unknown parameters (such as transport and chemical kinetics parameters) from noisy sparse observations of the flame. Our results strongly validate these capabilities of FlamePINN-1D across various flames and working conditions. Compared to traditional methods, FlamePINN-1D is differentiable and mesh-free, exhibits no discretization errors, and is easier to implement for inverse problems. The inverse problem results also indicate the possibility of optimizing chemical mechanisms from measurements of laboratory 1D flames. Furthermore, some proposed strategies, such as hard constraints and thin-layer normalization, are proven to be essential for the robust learning of FlamePINN-1D. The code for this paper is partially available at https://github.com/CAME-THU/FlamePINN-1D.

Scalable and cost-effective solutions to renewable energy storage are essential to addressing the world's rising energy needs while reducing climate change. As we increase our reliance on renewable energy sources such as wind and solar, which produce intermittent power, storage is needed to transfer power from times of peak generation to peak demand. This may require the storage of power for hours, days, or months. One solution that offers the potential of scaling to nation-sized grids is the conversion of renewable energy to other fuels, such as hydrogen or methane. To be widely adopted, this process requires cost-effective solutions to running electrochemical reactions. An open challenge is finding low-cost electrocatalysts to drive these reactions at high rates. Through the use of quantum mechanical simulations (density functional theory), new catalyst structures can be tested and evaluated. Unfortunately, the high computational cost of these simulations limits the number of structures that may be tested. The use of machine learning may provide a method to efficiently approximate these calculations, leading to new approaches in finding effective electrocatalysts. In this paper, we provide an introduction to the challenges in finding suitable electrocatalysts, how machine learning may be applied to the problem, and the use of the Open Catalyst Project OC20 dataset for model training.

Normalizing Flows (NFs) have been established as a principled framework for generative modeling. Standard NFs consist of a forward process and a reverse process: the forward process maps data to noise, while the reverse process generates samples by inverting it. Typical NF forward transformations are constrained by explicit invertibility, ensuring that the reverse process can serve as their exact analytic inverse. Recent developments in TARFlow and its variants have revitalized NF methods by combining Transformers and autoregressive flows, but have also exposed causal decoding as a major bottleneck. In this work, we introduce Bidirectional Normalizing Flow (BiFlow), a framework that removes the need for an exact analytic inverse. BiFlow learns a reverse model that approximates the underlying noise-to-data inverse mapping, enabling more flexible loss functions and architectures. Experiments on ImageNet demonstrate that BiFlow, compared to its causal decoding counterpart, improves generation quality while accelerating sampling by up to two orders of magnitude. BiFlow yields state-of-the-art results among NF-based methods and competitive performance among single-evaluation ("1-NFE") methods. Following recent encouraging progress on NFs, we hope our work will draw further attention to this classical paradigm.

We investigate an experiential learning paradigm for acquiring an internal model of intuitive physics. Our model is evaluated on a real-world robotic manipulation task that requires displacing objects to target locations by poking. The robot gathered over 400 hours of experience by executing more than 100K pokes on different objects. We propose a novel approach based on deep neural networks for modeling the dynamics of robot's interactions directly from images, by jointly estimating forward and inverse models of dynamics. The inverse model objective provides supervision to construct informative visual features, which the forward model can then predict and in turn regularize the feature space for the inverse model. The interplay between these two objectives creates useful, accurate models that can then be used for multi-step decision making. This formulation has the additional benefit that it is possible to learn forward models in an abstract feature space and thus alleviate the need of predicting pixels. Our experiments show that this joint modeling approach outperforms alternative methods.

Inverse Reinforcement Learning (IRL) is a powerful set of techniques for imitation learning that aims to learn a reward function that rationalizes expert demonstrations. Unfortunately, traditional IRL methods suffer from a computational weakness: they require repeatedly solving a hard reinforcement learning (RL) problem as a subroutine. This is counter-intuitive from the viewpoint of reductions: we have reduced the easier problem of imitation learning to repeatedly solving the harder problem of RL. Another thread of work has proved that access to the side-information of the distribution of states where a strong policy spends time can dramatically reduce the sample and computational complexities of solving an RL problem. In this work, we demonstrate for the first time a more informed imitation learning reduction where we utilize the state distribution of the expert to alleviate the global exploration component of the RL subroutine, providing an exponential speedup in theory. In practice, we find that we are able to significantly speed up the prior art on continuous control tasks.

Typical inverse rendering methods focus on learning implicit neural scene representations by modeling the geometry, materials and illumination separately, which entails significant computations for optimization. In this work we design a Unified Voxelization framework for explicit learning of scene representations, dubbed UniVoxel, which allows for efficient modeling of the geometry, materials and illumination jointly, thereby accelerating the inverse rendering significantly. To be specific, we propose to encode a scene into a latent volumetric representation, based on which the geometry, materials and illumination can be readily learned via lightweight neural networks in a unified manner. Particularly, an essential design of UniVoxel is that we leverage local Spherical Gaussians to represent the incident light radiance, which enables the seamless integration of modeling illumination into the unified voxelization framework. Such novel design enables our UniVoxel to model the joint effects of direct lighting, indirect lighting and light visibility efficiently without expensive multi-bounce ray tracing. Extensive experiments on multiple benchmarks covering diverse scenes demonstrate that UniVoxel boosts the optimization efficiency significantly compared to other methods, reducing the per-scene training time from hours to 18 minutes, while achieving favorable reconstruction quality. Code is available at https://github.com/freemantom/UniVoxel.

Optimizing objective functions subject to constraints is fundamental in many real-world applications. However, these constraints are often not readily defined and must be inferred from expert agent behaviors, a problem known as Inverse Constraint Inference. Inverse Constrained Reinforcement Learning (ICRL) is a common solver for recovering feasible constraints in complex environments, relying on training samples collected from interactive environments. However, the efficacy and efficiency of current sampling strategies remain unclear. We propose a strategic exploration framework for sampling with guaranteed efficiency to bridge this gap. By defining the feasible cost set for ICRL problems, we analyze how estimation errors in transition dynamics and the expert policy influence the feasibility of inferred constraints. Based on this analysis, we introduce two exploratory algorithms to achieve efficient constraint inference via 1) dynamically reducing the bounded aggregate error of cost estimations or 2) strategically constraining the exploration policy around plausibly optimal ones. Both algorithms are theoretically grounded with tractable sample complexity, and their performance is validated empirically across various environments.

Reward functions are difficult to design and often hard to align with human intent. Preference-based Reinforcement Learning (RL) algorithms address these problems by learning reward functions from human feedback. However, the majority of preference-based RL methods na\"ively combine supervised reward models with off-the-shelf RL algorithms. Contemporary approaches have sought to improve performance and query complexity by using larger and more complex reward architectures such as transformers. Instead of using highly complex architectures, we develop a new and parameter-efficient algorithm, Inverse Preference Learning (IPL), specifically designed for learning from offline preference data. Our key insight is that for a fixed policy, the Q-function encodes all information about the reward function, effectively making them interchangeable. Using this insight, we completely eliminate the need for a learned reward function. Our resulting algorithm is simpler and more parameter-efficient. Across a suite of continuous control and robotics benchmarks, IPL attains competitive performance compared to more complex approaches that leverage transformer-based and non-Markovian reward functions while having fewer algorithmic hyperparameters and learned network parameters. Our code is publicly released.

The design of fusion devices is typically based on computationally expensive simulations. This can be alleviated using high aspect ratio models that employ a reduced number of free parameters, especially in the case of stellarator optimization where non-axisymmetric magnetic fields with a large parameter space are optimized to satisfy certain performance criteria. However, optimization is still required to find configurations with properties such as low elongation, high rotational transform, finite plasma beta, and good fast particle confinement. In this work, we train a machine learning model to construct configurations with favorable confinement properties by finding a solution to the inverse design problem, that is, obtaining a set of model input parameters for given desired properties. Since the solution of the inverse problem is non-unique, a probabilistic approach, based on mixture density networks, is used. It is shown that optimized configurations can be generated reliably using this method.

Reinforcement Learning from Human Feedback (RLHF) has proven effective in aligning large language models with human intentions, yet it often relies on complex methodologies like Proximal Policy Optimization (PPO) that require extensive hyper-parameter tuning and present challenges in sample efficiency and stability. In this paper, we introduce Inverse-Q*, an innovative framework that transcends traditional RL methods by optimizing token-level reinforcement learning without the need for additional reward or value models. Inverse-Q* leverages direct preference optimization techniques but extends them by estimating the conditionally optimal policy directly from the model's responses, facilitating more granular and flexible policy shaping. Our approach reduces reliance on human annotation and external supervision, making it especially suitable for low-resource settings. We present extensive experimental results demonstrating that Inverse-Q* not only matches but potentially exceeds the effectiveness of PPO in terms of convergence speed and the alignment of model responses with human preferences. Our findings suggest that Inverse-Q* offers a practical and robust alternative to conventional RLHF approaches, paving the way for more efficient and adaptable model training approaches.

The development of machine learning models for electrocatalysts requires a broad set of training data to enable their use across a wide variety of materials. One class of materials that currently lacks sufficient training data is oxides, which are critical for the development of OER catalysts. To address this, we developed the OC22 dataset, consisting of 62,331 DFT relaxations (~9,854,504 single point calculations) across a range of oxide materials, coverages, and adsorbates. We define generalized total energy tasks that enable property prediction beyond adsorption energies; we test baseline performance of several graph neural networks; and we provide pre-defined dataset splits to establish clear benchmarks for future efforts. In the most general task, GemNet-OC sees a ~36% improvement in energy predictions when combining the chemically dissimilar OC20 and OC22 datasets via fine-tuning. Similarly, we achieved a ~19% improvement in total energy predictions on OC20 and a ~9% improvement in force predictions in OC22 when using joint training. We demonstrate the practical utility of a top performing model by capturing literature adsorption energies and important OER scaling relationships. We expect OC22 to provide an important benchmark for models seeking to incorporate intricate long-range electrostatic and magnetic interactions in oxide surfaces. Dataset and baseline models are open sourced, and a public leaderboard is available to encourage continued community developments on the total energy tasks and data.

Research on Inverse Reinforcement Learning (IRL) from third-person videos has shown encouraging results on removing the need for manual reward design for robotic tasks. However, most prior works are still limited by training from a relatively restricted domain of videos. In this paper, we argue that the true potential of third-person IRL lies in increasing the diversity of videos for better scaling. To learn a reward function from diverse videos, we propose to perform graph abstraction on the videos followed by temporal matching in the graph space to measure the task progress. Our insight is that a task can be described by entity interactions that form a graph, and this graph abstraction can help remove irrelevant information such as textures, resulting in more robust reward functions. We evaluate our approach, GraphIRL, on cross-embodiment learning in X-MAGICAL and learning from human demonstrations for real-robot manipulation. We show significant improvements in robustness to diverse video demonstrations over previous approaches, and even achieve better results than manual reward design on a real robot pushing task. Videos are available at https://sateeshkumar21.github.io/GraphIRL .

Progress in computer-aided synthesis planning (CASP) is obscured by the lack of standardized evaluation infrastructure and the reliance on metrics that prioritize topological completion over chemical validity. We introduce RetroCast, a unified evaluation suite that standardizes heterogeneous model outputs into a common schema to enable statistically rigorous, apples-to-apples comparison. The framework includes a reproducible benchmarking pipeline with stratified sampling and bootstrapped confidence intervals, accompanied by SynthArena, an interactive platform for qualitative route inspection. We utilize this infrastructure to evaluate leading search-based and sequence-based algorithms on a new suite of standardized benchmarks. Our analysis reveals a divergence between "solvability" (stock-termination rate) and route quality; high solvability scores often mask chemical invalidity or fail to correlate with the reproduction of experimental ground truths. Furthermore, we identify a "complexity cliff" in which search-based methods, despite high solvability rates, exhibit a sharp performance decay in reconstructing long-range synthetic plans compared to sequence-based approaches. We release the full framework, benchmark definitions, and a standardized database of model predictions to support transparent and reproducible development in the field.

Catalysis at solid-liquid interfaces plays a central role in the advancement of energy storage and sustainable chemical production technologies. By enabling accurate, long-time scale simulations, machine learning (ML) models have the potential to accelerate the discovery of (electro)catalysts. While prior Open Catalyst datasets (OC20 and OC22) have advanced the field by providing large-scale density functional theory (DFT) data of adsorbates on surfaces at solid-gas interfaces, they do not capture the critical role of solvent and electrolyte effects at solid-liquid interfaces. To bridge this gap, we introduce the Open Catalyst 2025 (OC25) dataset, consisting of 7,801,261 calculations across 1,511,270 unique explicit solvent environments. OC25 constitutes the largest and most diverse solid-liquid interface dataset that is currently available and provides configurational and elemental diversity: spanning 88 elements, commonly used solvents/ions, varying solvent layers, and off-equilibrium sampling. State-of-the-art models trained on the OC25 dataset exhibit energy, force, and solvation energy errors as low as 0.1 eV, 0.015 eV/A, and 0.04 eV, respectively; significantly lower than than the recently released Universal Models for Atoms (UMA-OC20). Additionally, we discuss the impact of the quality of DFT-calculated forces on model training and performance. The dataset and accompanying baseline models are made openly available for the community. We anticipate the dataset to facilitate large length-scale and long-timescale simulations of catalytic transformations at solid-liquid interfaces, advancing molecular-level insights into functional interfaces and enabling the discovery of next-generation energy storage and conversion technologies.

Evolution is an extraordinary engine for enzymatic diversity, yet the chemistry it has explored remains a narrow slice of what DNA can encode. Deep generative models can design new proteins that bind ligands, but none have created enzymes without pre-specifying catalytic residues. We introduce DISCO (DIffusion for Sequence-structure CO-design), a multimodal model that co-designs protein sequence and 3D structure around arbitrary biomolecules, as well as inference-time scaling methods that optimize objectives across both modalities. Conditioned solely on reactive intermediates, DISCO designs diverse heme enzymes with novel active-site geometries. These enzymes catalyze new-to-nature carbene-transfer reactions, including alkene cyclopropanation, spirocyclopropanation, B-H, and C(sp^3)-H insertions, with high activities exceeding those of engineered enzymes. Random mutagenesis of a selected design further confirmed that enzyme activity can be improved through directed evolution. By providing a scalable route to evolvable enzymes, DISCO broadens the potential scope of genetically encodable transformations. Code is available at https://github.com/DISCO-design/DISCO.

We introduce a novel score-based diffusion framework named Twigs that incorporates multiple co-evolving flows for enriching conditional generation tasks. Specifically, a central or trunk diffusion process is associated with a primary variable (e.g., graph structure), and additional offshoot or stem processes are dedicated to dependent variables (e.g., graph properties or labels). A new strategy, which we call loop guidance, effectively orchestrates the flow of information between the trunk and the stem processes during sampling. This approach allows us to uncover intricate interactions and dependencies, and unlock new generative capabilities. We provide extensive experiments to demonstrate strong performance gains of the proposed method over contemporary baselines in the context of conditional graph generation, underscoring the potential of Twigs in challenging generative tasks such as inverse molecular design and molecular optimization.

The discovery of novel materials and functional molecules can help to solve some of society's most urgent challenges, ranging from efficient energy harvesting and storage to uncovering novel pharmaceutical drug candidates. Traditionally matter engineering -- generally denoted as inverse design -- was based massively on human intuition and high-throughput virtual screening. The last few years have seen the emergence of significant interest in computer-inspired designs based on evolutionary or deep learning methods. The major challenge here is that the standard strings molecular representation SMILES shows substantial weaknesses in that task because large fractions of strings do not correspond to valid molecules. Here, we solve this problem at a fundamental level and introduce SELFIES (SELF-referencIng Embedded Strings), a string-based representation of molecules which is 100\% robust. Every SELFIES string corresponds to a valid molecule, and SELFIES can represent every molecule. SELFIES can be directly applied in arbitrary machine learning models without the adaptation of the models; each of the generated molecule candidates is valid. In our experiments, the model's internal memory stores two orders of magnitude more diverse molecules than a similar test with SMILES. Furthermore, as all molecules are valid, it allows for explanation and interpretation of the internal working of the generative models.

Taming the generation outcome of state of the art Diffusion and Flow-Matching (FM) models without having to re-train a task-specific model unlocks a powerful tool for solving inverse problems, conditional generation, and controlled generation in general. In this work we introduce D-Flow, a simple framework for controlling the generation process by differentiating through the flow, optimizing for the source (noise) point. We motivate this framework by our key observation stating that for Diffusion/FM models trained with Gaussian probability paths, differentiating through the generation process projects gradient on the data manifold, implicitly injecting the prior into the optimization process. We validate our framework on linear and non-linear controlled generation problems including: image and audio inverse problems and conditional molecule generation reaching state of the art performance across all.

We present a generative framework for inverse design of five-layer transmissive Huygens' metasurfaces (HMSs), addressing a longstanding challenge in achieving full-phase, high-efficiency unit cell designs with minimal full-wave simulations. The key to achieving this is our reliance on the field-based semianalytical (SA) scheme developed in Part I of this paper, which allows rapid and highly effective synthesis of such multilayer composites, however with limited accuracy. To overcome the prohibitive data demands of traditional pipelines, we employ Mamba, a selective state space model well suited for long-range sequence modeling as the backbone of our learning framework. A bidirectional Mamba (Bi-Mamba) forward surrogate is first trained on SA-generated data and subsequently fine-tuned with full-wave CST samples. An ablation over a 1080-sample CST pool shows that as few as 270 full-wave calibration samples suffice to reach near-CST-level agreement at a fraction of the simulation cost. An autoregressive Mamba inverse generator is subsequently trained on surrogate-augmented data, treating unit-cell synthesis as a sequential generation task. The resulting one-to-many generative model produces diverse unit cell geometries conditioned on target scattering responses. It achieves CST-validated designs with field transmission magnitude 0.9 across the full 0-2π phase range at 20 GHz. Moreover, a CST-calibrated surrogate trained to accurately predict frequency responses (18-22 GHz) enables functional post-selection of inverse generated designs. Together, the hybrid SA-generative methodology in this two-part compilation establishes a scalable and data-efficient solution for multilayer HMS synthesis, with natural extensions toward broadband, oblique-incidence, and higher-dimensional electromagnetic inverse-design problems.

Recent works in inverse rendering have shown promise in using multi-view images of an object to recover shape, albedo, and materials. However, the recovered components often fail to render accurately under new lighting conditions due to the intrinsic challenge of disentangling albedo and material properties from input images. To address this challenge, we introduce MaterialFusion, an enhanced conventional 3D inverse rendering pipeline that incorporates a 2D prior on texture and material properties. We present StableMaterial, a 2D diffusion model prior that refines multi-lit data to estimate the most likely albedo and material from given input appearances. This model is trained on albedo, material, and relit image data derived from a curated dataset of approximately ~12K artist-designed synthetic Blender objects called BlenderVault. we incorporate this diffusion prior with an inverse rendering framework where we use score distillation sampling (SDS) to guide the optimization of the albedo and materials, improving relighting performance in comparison with previous work. We validate MaterialFusion's relighting performance on 4 datasets of synthetic and real objects under diverse illumination conditions, showing our diffusion-aided approach significantly improves the appearance of reconstructed objects under novel lighting conditions. We intend to publicly release our BlenderVault dataset to support further research in this field.

Reinforcement learning fine-tuning has proven effective for steering generative diffusion models toward desired properties in image and molecular domains. Graph diffusion models have similarly been applied to combinatorial structure generation, including neural architecture search (NAS). However, neural architectures are directed acyclic graphs (DAGs) where edge direction encodes functional semantics such as data flow-information that existing graph diffusion methods, designed for undirected structures, discard. We propose Directed Graph Policy Optimization (DGPO), which extends reinforcement learning fine-tuning of discrete graph diffusion models to DAGs via topological node ordering and positional encoding. Validated on NAS-Bench-101 and NAS-Bench-201, DGPO matches the benchmark optimum on all three NAS-Bench-201 tasks (91.61%, 73.49%, 46.77%). The central finding is that the model learns transferable structural priors: pretrained on only 7% of the search space, it generates near-oracle architectures after fine-tuning, within 0.32 percentage points of the full-data model and extrapolating 7.3 percentage points beyond its training ceiling. Bidirectional control experiments confirm genuine reward-driven steering, with inverse optimization reaching near random-chance accuracy (9.5%). These results demonstrate that reinforcement learning-steered discrete diffusion, once extended to handle directionality, provides a controllable generative framework for directed combinatorial structures.

Inverse problems aim to determine parameters from observations, a crucial task in engineering and science. Lately, generative models, especially diffusion models, have gained popularity in this area for their ability to produce realistic solutions and their good mathematical properties. Despite their success, an important drawback of diffusion models is their sensitivity to the choice of variance schedule, which controls the dynamics of the diffusion process. Fine-tuning this schedule for specific applications is crucial but time-costly and does not guarantee an optimal result. We propose a novel approach for learning the schedule as part of the training process. Our method supports probabilistic conditioning on data, provides high-quality solutions, and is flexible, proving able to adapt to different applications with minimum overhead. This approach is tested in two unrelated inverse problems: super-resolution microscopy and quantitative phase imaging, yielding comparable or superior results to previous methods and fine-tuned diffusion models. We conclude that fine-tuning the schedule by experimentation should be avoided because it can be learned during training in a stable way that yields better results.

Mechanism-targeted synthetic data is increasingly proposed as a way to steer pretraining toward desirable capabilities, but it remains unclear how such interventions should be evaluated. We study this question for in-context learning (ICL) under matched compute (iso-FLOPs) using Bi-Induct, a lightweight data rewrite that interleaves short directional copy snippets into a natural pretraining stream: forward-copy (induction), backward-copy (anti-induction, as a directional control), or a balanced mix. Across 0.13B-1B decoder-only models, we evaluate (i) few-shot performance on standard LM benchmarks and function-style ICL probes, (ii) head-level copy telemetry, and (iii) held-out perplexity as a guardrail. Bi-Induct reliably increases induction-head activity, but this does not translate into consistent improvements in few-shot generalization: on standard LM benchmarks, Bi-Induct is largely performance-neutral relative to natural-only training, while on function-style probes the 1B natural-only model performs best. Despite explicit backward-copy cues, anti-induction scores remain near zero across scales, revealing a strong forward/backward asymmetry. Targeted ablations show a sharper distinction: removing the top 2% induction heads per layer harms ICL more than matched random ablations, with the largest relative drop occurring in the natural-only models. This indicates that natural-only training produces more centralized, load-bearing induction circuitry, whereas Bi-Induct tends to create more distributed and redundant induction activity. Our main conclusion is that eliciting a mechanism is not the same as making it load-bearing. For data-centric foundation model design, this suggests that synthetic data interventions should be evaluated not only by signature amplification, but by whether they create causally necessary computation while preserving natural-data modeling quality.

Disorder and defective coordination in the catalytic plane are crucial for enhancing the Hydrogen Evolution Reaction (HER) on two-dimensional catalysts. Amorphous materials are disordered, making them catalytically adaptive for many reactions. In this work, the HER capabilities of Monolayer Amorphous Carbon (MAC) were studied in comparison with crystalline carbon derivatives, such as pristine graphene (GE) and graphyne derivatives. MAC generated from melt-quench simulations revealed a diverse framework of predominantly sp2 and sp3 carbons with numerous 5-, 6-, and 7-membered rings. Density Functional Theory (DFT) calculations investigated free-energy variations in hydrogen adsorption for each material. According to Sabatier's principle, optimum activity is achieved when the Gibbs free energy (Delta GH) change approaches zero. Crystalline carbon materials possess limited active sites, with beta-graphyne showing the best Delta GH value of +0.34 eV. The adsorption study for MAC was conducted in 30 distinct local environments, where core structural properties were analyzed against varying radii. Calculations showed a Delta GH distribution for MAC ranging from -0.02 eV to +1.35 eV. To evaluate activity across the entire MAC surface, a MACE MLIP foundation model was finetuned, achieving optimal energy and force fitting of 1.67 meV/atom and 29.15 meV/A, respectively. The MLIP predicted Delta GH values from -0.91 eV to +1.70 eV, with approximately 15% of sites exhibiting values below +0.25 eV. Feature analysis revealed that 7-membered rings, curvature, and ripple height enhance HER activity. Our findings suggest that, with careful optimization of local features, MAC can be tuned to compete with noble metal catalysts.

Data-driven design is emerging as a powerful strategy to accelerate engineering innovation. However, its application to vehicle wheel design remains limited due to the lack of large-scale, high-quality datasets that include 3D geometry and physical performance metrics. To address this gap, this study proposes a synthetic design-performance dataset generation framework using generative AI. The proposed framework first generates 2D rendered images using Stable Diffusion, and then reconstructs the 3D geometry through 2.5D depth estimation. Structural simulations are subsequently performed to extract engineering performance data. To further expand the design and performance space, topology optimization is applied, enabling the generation of a more diverse set of wheel designs. The final dataset, named DeepWheel, consists of over 6,000 photo-realistic images and 900 structurally analyzed 3D models. This multi-modal dataset serves as a valuable resource for surrogate model training, data-driven inverse design, and design space exploration. The proposed methodology is also applicable to other complex design domains. The dataset is released under the Creative Commons Attribution-NonCommercial 4.0 International(CC BY-NC 4.0) and is available on the https://www.smartdesignlab.org/datasets

Inverse reinforcement learning (IRL) denotes a powerful family of algorithms for recovering a reward function justifying the behavior demonstrated by an expert agent. A well-known limitation of IRL is the ambiguity in the choice of the reward function, due to the existence of multiple rewards that explain the observed behavior. This limitation has been recently circumvented by formulating IRL as the problem of estimating the feasible reward set, i.e., the region of the rewards compatible with the expert's behavior. In this paper, we make a step towards closing the theory gap of IRL in the case of finite-horizon problems with a generative model. We start by formally introducing the problem of estimating the feasible reward set, the corresponding PAC requirement, and discussing the properties of particular classes of rewards. Then, we provide the first minimax lower bound on the sample complexity for the problem of estimating the feasible reward set of order {Omega}Bigl( H^3SA{epsilon^2} bigl( log bigl(1{delta}bigl) + S bigl)Bigl), being S and A the number of states and actions respectively, H the horizon, epsilon the desired accuracy, and delta the confidence. We analyze the sample complexity of a uniform sampling strategy (US-IRL), proving a matching upper bound up to logarithmic factors. Finally, we outline several open questions in IRL and propose future research directions.

Scaling generative inverse and forward rendering to real-world scenarios is bottlenecked by the limited realism and temporal coherence of existing synthetic datasets. To bridge this persistent domain gap, we introduce a large-scale, dynamic dataset curated from visually complex AAA games. Using a novel dual-screen stitched capture method, we extracted 4M continuous frames (720p/30 FPS) of synchronized RGB and five G-buffer channels across diverse scenes, visual effects, and environments, including adverse weather and motion-blur variants. This dataset uniquely advances bidirectional rendering: enabling robust in-the-wild geometry and material decomposition, and facilitating high-fidelity G-buffer-guided video generation. Furthermore, to evaluate the real-world performance of inverse rendering without ground truth, we propose a novel VLM-based assessment protocol measuring semantic, spatial, and temporal consistency. Experiments demonstrate that inverse renderers fine-tuned on our data achieve superior cross-dataset generalization and controllable generation, while our VLM evaluation strongly correlates with human judgment. Combined with our toolkit, our forward renderer enables users to edit styles of AAA games from G-buffers using text prompts.

When reward functions are hand-designed, deep reinforcement learning algorithms often suffer from reward misspecification, causing them to learn suboptimal policies in terms of the intended task objectives. In the single-agent case, inverse reinforcement learning (IRL) techniques attempt to address this issue by inferring the reward function from expert demonstrations. However, in multi-agent problems, misalignment between the learned and true objectives is exacerbated due to increased environment non-stationarity and variance that scales with multiple agents. As such, in multi-agent general-sum games, multi-agent IRL algorithms have difficulty balancing cooperative and competitive objectives. To address these issues, we propose Multi-Agent Marginal Q-Learning from Demonstrations (MAMQL), a novel sample-efficient framework for multi-agent IRL. For each agent, MAMQL learns a critic marginalized over the other agents' policies, allowing for a well-motivated use of Boltzmann policies in the multi-agent context. We identify a connection between optimal marginalized critics and single-agent soft-Q IRL, allowing us to apply a direct, simple optimization criterion from the single-agent domain. Across our experiments on three different simulated domains, MAMQL significantly outperforms previous multi-agent methods in average reward, sample efficiency, and reward recovery by often more than 2-5x. We make our code available at https://sites.google.com/view/mamql .

In this paper, we propose a scene-level inverse rendering framework that uses multi-view images to decompose the scene into geometry, SVBRDF, and 3D spatially-varying lighting. While multi-view images have been widely used for object-level inverse rendering, scene-level inverse rendering has primarily been studied using single-view images due to the lack of a dataset containing high dynamic range multi-view images with ground-truth geometry, material, and spatially-varying lighting. To improve the quality of scene-level inverse rendering, a novel framework called Multi-view Attention Inverse Rendering (MAIR) was recently introduced. MAIR performs scene-level multi-view inverse rendering by expanding the OpenRooms dataset, designing efficient pipelines to handle multi-view images, and splitting spatially-varying lighting. Although MAIR showed impressive results, its lighting representation is fixed to spherical Gaussians, which limits its ability to render images realistically. Consequently, MAIR cannot be directly used in applications such as material editing. Moreover, its multi-view aggregation networks have difficulties extracting rich features because they only focus on the mean and variance between multi-view features. In this paper, we propose its extended version, called MAIR++. MAIR++ addresses the aforementioned limitations by introducing an implicit lighting representation that accurately captures the lighting conditions of an image while facilitating realistic rendering. Furthermore, we design a directional attention-based multi-view aggregation network to infer more intricate relationships between views. Experimental results show that MAIR++ not only achieves better performance than MAIR and single-view-based methods, but also displays robust performance on unseen real-world scenes.

Physics-based inverse rendering aims to jointly optimize shape, materials, and lighting from captured 2D images. Here lighting is an important part of achieving faithful light transport simulation. While the environment map is commonly used as the lighting model in inverse rendering, we show that its distant lighting assumption leads to spatial invariant lighting, which can be an inaccurate approximation in real-world inverse rendering. We propose to use NeRF as a spatially varying environment lighting model and build an inverse rendering pipeline using NeRF as the non-distant environment emitter. By comparing our method with the environment map on real and synthetic datasets, we show that our NeRF-based emitter models the scene lighting more accurately and leads to more accurate inverse rendering. Project page and video: https://nerfemitterpbir.github.io/.

There has been unprecedented interest in developing agents that expand the boundary of scientific discovery, primarily by optimizing quantitative objective functions specified by scientists. However, for grand challenges in science, these objectives may only be imperfect proxies. We argue that automating objective function design is a central, yet unmet need for scientific discovery agents. In this work, we introduce the Scientific Autonomous Goal-evolving Agent (SAGA) to address this challenge. SAGA employs a bi-level architecture in which an outer loop of LLM agents analyzes optimization outcomes, proposes new objectives, and converts them into computable scoring functions, while an inner loop performs solution optimization under the current objectives. This bi-level design enables systematic exploration of the space of objectives and their trade-offs, rather than treating them as fixed inputs. We demonstrate the framework through a wide range of design applications, including antibiotics, nanobodies, functional DNA sequences, inorganic materials, and chemical processes. Notably, our experimental validation identifies a structurally novel hit with promising potency and safety profiles for E. coli in the antibiotic design task, and three de novo PD-L1 binders in the nanobody design task. These results suggest that automating objective formulation can substantially improve the effectiveness of scientific discovery agents.

Stable diffusion models represent the state-of-the-art in data synthesis across diverse domains and hold transformative potential for applications in science and engineering, e.g., by facilitating the discovery of novel solutions and simulating systems that are computationally intractable to model explicitly. While there is increasing effort to incorporate physics-based constraints into generative models, existing techniques are either limited in their applicability to latent diffusion frameworks or lack the capability to strictly enforce domain-specific constraints. To address this limitation this paper proposes a novel integration of stable diffusion models with constrained optimization frameworks, enabling the generation of outputs satisfying stringent physical and functional requirements. The effectiveness of this approach is demonstrated through material design experiments requiring adherence to precise morphometric properties, challenging inverse design tasks involving the generation of materials inducing specific stress-strain responses, and copyright-constrained content generation tasks. All code has been released at https://github.com/RAISELab-atUVA/Constrained-Stable-Diffusion.

Inverse rendering methods aim to estimate geometry, materials and illumination from multi-view RGB images. In order to achieve better decomposition, recent approaches attempt to model indirect illuminations reflected from different materials via Spherical Gaussians (SG), which, however, tends to blur the high-frequency reflection details. In this paper, we propose an end-to-end inverse rendering pipeline that decomposes materials and illumination from multi-view images, while considering near-field indirect illumination. In a nutshell, we introduce the Monte Carlo sampling based path tracing and cache the indirect illumination as neural radiance, enabling a physics-faithful and easy-to-optimize inverse rendering method. To enhance efficiency and practicality, we leverage SG to represent the smooth environment illuminations and apply importance sampling techniques. To supervise indirect illuminations from unobserved directions, we develop a novel radiance consistency constraint between implicit neural radiance and path tracing results of unobserved rays along with the joint optimization of materials and illuminations, thus significantly improving the decomposition performance. Extensive experiments demonstrate that our method outperforms the state-of-the-art on multiple synthetic and real datasets, especially in terms of inter-reflection decomposition.Our code and data are available at https://woolseyyy.github.io/nefii/.

We present a topology-informed inverse rendering approach for reconstructing high-genus surface meshes from multi-view images. Compared to 3D representations like voxels and point clouds, mesh-based representations are preferred as they enable the application of differential geometry theory and are optimized for modern graphics pipelines. However, existing inverse rendering methods often fail catastrophically on high-genus surfaces, leading to the loss of key topological features, and tend to oversmooth low-genus surfaces, resulting in the loss of surface details. This failure stems from their overreliance on Adam-based optimizers, which can lead to vanishing and exploding gradients. To overcome these challenges, we introduce an adaptive V-cycle remeshing scheme in conjunction with a re-parametrized Adam optimizer to enhance topological and geometric awareness. By periodically coarsening and refining the deforming mesh, our method informs mesh vertices of their current topology and geometry before optimization, mitigating gradient issues while preserving essential topological features. Additionally, we enforce topological consistency by constructing topological primitives with genus numbers that match those of ground truth using Gauss-Bonnet theorem. Experimental results demonstrate that our inverse rendering approach outperforms the current state-of-the-art method, achieving significant improvements in Chamfer Distance and Volume IoU, particularly for high-genus surfaces, while also enhancing surface details for low-genus surfaces.

Metasurfaces are ultrathin, engineered materials composed of nanostructures that manipulate light in ways unattainable by natural materials. Recent advances have leveraged computational optimization, machine learning, and deep learning to automate their design. However, existing approaches exhibit two fundamental limitations: (1) they often restrict the model to generating only a subset of design parameters, and (2) they rely on heavily downsampled spectral targets, which compromises both the novelty and accuracy of the resulting structures. The core challenge lies in developing a generative model capable of exploring a large, unconstrained design space while precisely capturing the intricate physical relationships between material parameters and their high-resolution spectral responses. In this paper, we introduce MetaDiT, a novel framework for high-fidelity metasurface design that addresses these limitations. Our approach leverages a robust spectrum encoder pretrained with contrastive learning, providing strong conditional guidance to a Diffusion Transformer-based backbone. Experiments demonstrate that MetaDiT outperforms existing baselines in spectral accuracy, we further validate our method through extensive ablation studies. Our code and model weights will be open-sourced to facilitate future research.

Inverse protein folding -- the task of predicting a protein sequence from its backbone atom coordinates -- has surfaced as an important problem in the "top down", de novo design of proteins. Contemporary approaches have cast this problem as a conditional generative modelling problem, where a large generative model over protein sequences is conditioned on the backbone. While these generative models very rapidly produce promising sequences, independent draws from generative models may fail to produce sequences that reliably fold to the correct backbone. Furthermore, it is challenging to adapt pure generative approaches to other settings, e.g., when constraints exist. In this paper, we cast the problem of improving generated inverse folds as an optimization problem that we solve using recent advances in "deep" or "latent space" Bayesian optimization. Our approach consistently produces protein sequences with greatly reduced structural error to the target backbone structure as measured by TM score and RMSD while using fewer computational resources. Additionally, we demonstrate other advantages of an optimization-based approach to the problem, such as the ability to handle constraints.

We present a physics-based inverse rendering method that learns the illumination, geometry, and materials of a scene from posed multi-view RGB images. To model the illumination of a scene, existing inverse rendering works either completely ignore the indirect illumination or model it by coarse approximations, leading to sub-optimal illumination, geometry, and material prediction of the scene. In this work, we propose a physics-based illumination model that first locates surface points through an efficient refined sphere tracing algorithm, then explicitly traces the incoming indirect lights at each surface point based on reflection. Then, we estimate each identified indirect light through an efficient neural network. Moreover, we utilize the Leibniz's integral rule to resolve non-differentiability in the proposed illumination model caused by boundary lights inspired by differentiable irradiance in computer graphics. As a result, the proposed differentiable illumination model can be learned end-to-end together with geometry and materials estimation. As a side product, our physics-based inverse rendering model also facilitates flexible and realistic material editing as well as relighting. Extensive experiments on synthetic and real-world datasets demonstrate that the proposed method performs favorably against existing inverse rendering methods on novel view synthesis and inverse rendering.

Inverse Reinforcement Learning (IRL) seeks to infer reward functions from expert demonstrations. When demonstrations originate from multiple experts with different intentions, the problem is known as Multi-Intention IRL (MI-IRL). Recent deep generative MI-IRL approaches couple behavior clustering and reward learning, but typically require prior knowledge of the number of true behavioral modes K^*. This reliance on expert knowledge limits their adaptability to new behaviors, and only enables analysis related to the learned rewards, and not across the behavior modes used to train them. We propose Contrastive Multi-Intention IRL (CoMI-IRL), a transformer-based unsupervised framework that decouples behavior representation and clustering from downstream reward learning. Our experiments show that CoMI-IRL outperforms existing approaches without a priori knowledge of K^* or labels, while allowing for visual interpretation of behavior relationships and adaptation to unseen behavior without full retraining.

Crystal structure determination from powder diffraction patterns is a complex challenge in materials science, often requiring extensive expertise and computational resources. This study introduces DiffractGPT, a generative pre-trained transformer model designed to predict atomic structures directly from X-ray diffraction (XRD) patterns. By capturing the intricate relationships between diffraction patterns and crystal structures, DiffractGPT enables fast and accurate inverse design. Trained on thousands of atomic structures and their simulated XRD patterns from the JARVIS-DFT dataset, we evaluate the model across three scenarios: (1) without chemical information, (2) with a list of elements, and (3) with an explicit chemical formula. The results demonstrate that incorporating chemical information significantly enhances prediction accuracy. Additionally, the training process is straightforward and fast, bridging gaps between computational, data science, and experimental communities. This work represents a significant advancement in automating crystal structure determination, offering a robust tool for data-driven materials discovery and design.

Central to our understanding of chemical reactivity is the principle of mass conservation, which is fundamental for ensuring physical consistency, balancing equations, and guiding reaction design. However, data-driven computational models for tasks such as reaction product prediction rarely abide by this most basic constraint. In this work, we recast the problem of reaction prediction as a problem of electron redistribution using the modern deep generative framework of flow matching. Our model, FlowER, overcomes limitations inherent in previous approaches by enforcing exact mass conservation, thereby resolving hallucinatory failure modes, recovering mechanistic reaction sequences for unseen substrate scaffolds, and generalizing effectively to out-of-domain reaction classes with extremely data-efficient fine-tuning. FlowER additionally enables estimation of thermodynamic or kinetic feasibility and manifests a degree of chemical intuition in reaction prediction tasks. This inherently interpretable framework represents a significant step in bridging the gap between predictive accuracy and mechanistic understanding in data-driven reaction outcome prediction.

Liquid electrolytes are critical components of next-generation energy storage systems, enabling fast ion transport, minimizing interfacial resistance, and ensuring electrochemical stability for long-term battery performance. However, measuring electrolyte properties and designing formulations remain experimentally and computationally expensive. In this work, we present a unified framework for designing liquid electrolyte formulation, integrating a forward predictive model with an inverse generative approach. Leveraging both computational and experimental data collected from literature and extensive molecular simulations, we train a predictive model capable of accurately estimating electrolyte properties from ionic conductivity to solvation structure. Our physics-informed architecture preserves permutation invariance and incorporates empirical dependencies on temperature and salt concentration, making it broadly applicable to property prediction tasks across molecular mixtures. Furthermore, we introduce -- to the best of our knowledge -- the first generative machine learning framework for molecular mixture design, demonstrated on electrolyte systems. This framework supports multi-condition-constrained generation, addressing the inherently multi-objective nature of materials design. As a proof of concept, we experimentally identified three liquid electrolytes with both high ionic conductivity and anion-concentrated solvation structure. This unified framework advances data-driven electrolyte design and can be readily extended to other complex chemical systems beyond electrolytes.

Score distillation sampling (SDS) has emerged as an effective framework in text-driven 3D editing tasks due to its inherent 3D consistency. However, existing SDS-based 3D editing methods suffer from extensive training time and lead to low-quality results, primarily because these methods deviate from the sampling dynamics of diffusion models. In this paper, we propose DreamCatalyst, a novel framework that interprets SDS-based editing as a diffusion reverse process. Our objective function considers the sampling dynamics, thereby making the optimization process of DreamCatalyst an approximation of the diffusion reverse process in editing tasks. DreamCatalyst aims to reduce training time and improve editing quality. DreamCatalyst presents two modes: (1) a faster mode, which edits the NeRF scene in only about 25 minutes, and (2) a high-quality mode, which produces superior results in less than 70 minutes. Specifically, our high-quality mode outperforms current state-of-the-art NeRF editing methods both in terms of speed and quality. See more extensive results on our project page: https://dream-catalyst.github.io.

We apply preference learning to the task of language model-guided design of novel structural alloys. In contrast to prior work that focuses on generating stable inorganic crystals, our approach targets the synthesizeability of a specific structural class: BCC/B2 superalloys, an underexplored family of materials with potential applications in extreme environments. Using three open-weight models (LLaMA-3.1, Gemma-2, and OLMo-2), we demonstrate that language models can be optimized for multiple design objectives using a single, unified reward signal through Direct Preference Optimization (DPO). Unlike prior approaches that rely on heuristic or human-in-the-loop feedback (costly), our reward signal is derived from thermodynamic phase calculations, offering a scientifically grounded criterion for model tuning. To our knowledge, this is the first demonstration of preference-tuning a language model using physics-grounded feedback for structural alloy design. The resulting framework is general and extensible, providing a path forward for intelligent design-space exploration across a range of physical science domains.

We propose a two-stage deep learning framework for the inverse design of rectangular patch antennas. Our approach leverages generative modeling to learn a latent representation of antenna frequency response curves and conditions a subsequent generative model on these responses to produce feasible antenna geometries. We further demonstrate that leveraging search and optimization techniques at test-time improves the accuracy of the generated designs and enables consideration of auxiliary objectives such as manufacturability. Our approach generalizes naturally to different design criteria, and can be easily adapted to more complex geometric design spaces.

Large language models (LLMs) such as generative pretrained transformers (GPTs) have shown potential for various commercial applications, but their applicability for materials design remains underexplored. In this article, we introduce AtomGPT, a model specifically developed for materials design based on transformer architectures, to demonstrate the capability for both atomistic property prediction and structure generation. We show that a combination of chemical and structural text descriptions can efficiently predict material properties with accuracy comparable to graph neural network models, including formation energies, electronic bandgaps from two different methods and superconducting transition temperatures. Furthermore, we demonstrate that AtomGPT can generate atomic structures for tasks such as designing new superconductors, with the predictions validated through density functional theory calculations. This work paves the way for leveraging LLMs in forward and inverse materials design, offering an efficient approach to the discovery and optimization of materials.

Flow matching is a recent state-of-the-art framework for generative modeling based on ordinary differential equations (ODEs). While closely related to diffusion models, it provides a more general perspective on generative modeling. Although inverse problem solving has been extensively explored using diffusion models, it has not been rigorously examined within the broader context of flow models. Therefore, here we extend the diffusion inverse solvers (DIS) - which perform posterior sampling by combining a denoising diffusion prior with an likelihood gradient - into the flow framework. Specifically, by driving the flow-version of Tweedie's formula, we decompose the flow ODE into two components: one for clean image estimation and the other for noise estimation. By integrating the likelihood gradient and stochastic noise into each component, respectively, we demonstrate that posterior sampling for inverse problem solving can be effectively achieved using flows. Our proposed solver, Flow-Driven Posterior Sampling (FlowDPS), can also be seamlessly integrated into a latent flow model with a transformer architecture. Across four linear inverse problems, we confirm that FlowDPS outperforms state-of-the-art alternatives, all without requiring additional training.

Data inconsistency leads to a slow training process when deep neural networks are used for the inverse design of photonic devices, an issue that arises from the fundamental property of non-uniqueness in all inverse scattering problems. Here we show that by combining forward modeling and inverse design in a tandem architecture, one can overcome this fundamental issue, allowing deep neural networks to be effectively trained by data sets that contain non-unique electromagnetic scattering instances. This paves the way for using deep neural networks to design complex photonic structures that requires large training sets.

Modeling the energy and forces of atomic systems is a fundamental problem in computational chemistry with the potential to help address many of the world's most pressing problems, including those related to energy scarcity and climate change. These calculations are traditionally performed using Density Functional Theory, which is computationally very expensive. Machine learning has the potential to dramatically improve the efficiency of these calculations from days or hours to seconds. We propose the Spherical Channel Network (SCN) to model atomic energies and forces. The SCN is a graph neural network where nodes represent atoms and edges their neighboring atoms. The atom embeddings are a set of spherical functions, called spherical channels, represented using spherical harmonics. We demonstrate, that by rotating the embeddings based on the 3D edge orientation, more information may be utilized while maintaining the rotational equivariance of the messages. While equivariance is a desirable property, we find that by relaxing this constraint in both message passing and aggregation, improved accuracy may be achieved. We demonstrate state-of-the-art results on the large-scale Open Catalyst dataset in both energy and force prediction for numerous tasks and metrics.

Generative machine learning models are increasingly being used to design novel proteins for therapeutic and biotechnological applications. However, the current methods mostly focus on the design of proteins with a fixed backbone structure, which leads to their limited ability to account for protein flexibility, one of the crucial properties for protein function. Learning to engineer protein flexibility is problematic because the available data are scarce, heterogeneous, and costly to obtain using computational as well as experimental methods. Our contributions to address this problem are three-fold. First, we comprehensively compare methods for quantifying protein flexibility and identify data relevant to learning. Second, we design and train flexibility predictors utilizing sequential or both sequential and structural information on the input. We overcome the data scarcity issue by leveraging a pre-trained protein language model. Third, we introduce a method for fine-tuning a protein inverse folding model to steer it toward desired flexibility in specified regions. We demonstrate that our method Flexpert-Design enables guidance of inverse folding models toward increased flexibility. This opens up new possibilities for protein flexibility engineering and the development of proteins with enhanced biological activities.

The convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan, act, and learn across the full discovery loop. This survey advances a unique pipeline-centric view that spans from corpus curation and pretraining, through domain adaptation and instruction tuning, to goal-conditioned agents interfacing with simulation and experimental platforms. Unlike prior reviews, we treat the entire process as an end-to-end system to be optimized for tangible discovery outcomes rather than proxy benchmarks. This perspective allows us to trace how upstream design choices-such as data curation and training objectives-can be aligned with downstream experimental success through effective credit assignment. To bridge communities and establish a shared frame of reference, we first present an integrated lens that aligns terminology, evaluation, and workflow stages across AI and materials science. We then analyze the field through two focused lenses: From the AI perspective, the survey details LLM strengths in pattern recognition, predictive analytics, and natural language processing for literature mining, materials characterization, and property prediction; from the materials science perspective, it highlights applications in materials design, process optimization, and the acceleration of computational workflows via integration with external tools (e.g., DFT, robotic labs). Finally, we contrast passive, reactive approaches with agentic design, cataloging current contributions while motivating systems that pursue long-horizon goals with autonomy, memory, and tool use. This survey charts a practical roadmap towards autonomous, safety-aware LLM agents aimed at discovering novel and useful materials.

Large language models (LLMs) trained with Reinforcement Learning from Human Feedback (RLHF) have demonstrated remarkable capabilities, but their underlying reward functions and decision-making processes remain opaque. This paper introduces a novel approach to interpreting LLMs by applying inverse reinforcement learning (IRL) to recover their implicit reward functions. We conduct experiments on toxicity-aligned LLMs of varying sizes, extracting reward models that achieve up to 80.40% accuracy in predicting human preferences. Our analysis reveals key insights into the non-identifiability of reward functions, the relationship between model size and interpretability, and potential pitfalls in the RLHF process. We demonstrate that IRL-derived reward models can be used to fine-tune new LLMs, resulting in comparable or improved performance on toxicity benchmarks. This work provides a new lens for understanding and improving LLM alignment, with implications for the responsible development and deployment of these powerful systems.

Despite interdisciplinary research leading to larger and longer-term impact, most work remains confined to single-domain academic silos. Recent AI-based approaches to scientific discovery show promise for interdisciplinary research, but many prioritize rapidly designing experiments and solutions, bypassing the exploratory, collaborative reasoning processes that drive creative interdisciplinary breakthroughs. As a result, prior efforts largely prioritize automating scientific discovery rather than augmenting the reasoning processes that underlie scientific disruption. We present Idea-Catalyst, a novel framework that systematically identifies interdisciplinary insights to support creative reasoning in both humans and large language models. Starting from an abstract research goal, Idea-Catalyst is designed to assist the brainstorming stage, explicitly avoiding premature anchoring on specific solutions. The framework embodies key metacognitive features of interdisciplinary reasoning: (a) defining and assessing research goals, (b) awareness of a domain's opportunities and unresolved challenges, and (c) strategic exploration of interdisciplinary ideas based on impact potential. Concretely, Idea-Catalyst decomposes an abstract goal (e.g., improving human-AI collaboration) into core target-domain research questions that guide the analysis of progress and open challenges within that domain. These challenges are reformulated as domain-agnostic conceptual problems, enabling retrieval from external disciplines (e.g., Psychology, Sociology) that address analogous issues. By synthesizing and recontextualizing insights from these domains back into the target domain, Idea-Catalyst ranks source domains by their interdisciplinary potential. Empirically, this targeted integration improves average novelty by 21% and insightfulness by 16%, while remaining grounded in the original research problem.

Inverse path tracing has recently been applied to joint material and lighting estimation, given geometry and multi-view HDR observations of an indoor scene. However, it has two major limitations: path tracing is expensive to compute, and ambiguities exist between reflection and emission. Our Factorized Inverse Path Tracing (FIPT) addresses these challenges by using a factored light transport formulation and finds emitters driven by rendering errors. Our algorithm enables accurate material and lighting optimization faster than previous work, and is more effective at resolving ambiguities. The exhaustive experiments on synthetic scenes show that our method (1) outperforms state-of-the-art indoor inverse rendering and relighting methods particularly in the presence of complex illumination effects; (2) speeds up inverse path tracing optimization to less than an hour. We further demonstrate robustness to noisy inputs through material and lighting estimates that allow plausible relighting in a real scene. The source code is available at: https://github.com/lwwu2/fipt

Virtual Screening is an essential technique in the early phases of drug discovery, aimed at identifying promising drug candidates from vast molecular libraries. Recently, ligand-based virtual screening has garnered significant attention due to its efficacy in conducting extensive database screenings without relying on specific protein-binding site information. Obtaining binding affinity data for complexes is highly expensive, resulting in a limited amount of available data that covers a relatively small chemical space. Moreover, these datasets contain a significant amount of inconsistent noise. It is challenging to identify an inductive bias that consistently maintains the integrity of molecular activity during data augmentation. To tackle these challenges, we propose S-MolSearch, the first framework to our knowledge, that leverages molecular 3D information and affinity information in semi-supervised contrastive learning for ligand-based virtual screening. Drawing on the principles of inverse optimal transport, S-MolSearch efficiently processes both labeled and unlabeled data, training molecular structural encoders while generating soft labels for the unlabeled data. This design allows S-MolSearch to adaptively utilize unlabeled data within the learning process. Empirically, S-MolSearch demonstrates superior performance on widely-used benchmarks LIT-PCBA and DUD-E. It surpasses both structure-based and ligand-based virtual screening methods for AUROC, BEDROC and EF.

Large-scale datasets have enabled highly accurate machine learning interatomic potentials (MLIPs) for general-purpose heterogeneous catalysis modeling. There are, however, some limitations in what can be treated with these potentials because of gaps in the underlying training data. To extend these capabilities, we introduce AQCat25, a complementary dataset of 13.5 million density functional theory (DFT) single point calculations designed to improve the treatment of systems where spin polarization and/or higher fidelity are critical. We also investigate methodologies for integrating new datasets, such as AQCat25, with the broader Open Catalyst 2020 (OC20) dataset to create spin-aware models without sacrificing generalizability. We find that directly tuning a general model on AQCat25 leads to catastrophic forgetting of the original dataset's knowledge. Conversely, joint training strategies prove effective for improving accuracy on the new data without sacrificing general performance. This joint approach introduces a challenge, as the model must learn from a dataset containing both mixed-fidelity calculations and mixed-physics (spin-polarized vs. unpolarized). We show that explicitly conditioning the model on this system-specific metadata, for example by using Feature-wise Linear Modulation (FiLM), successfully addresses this challenge and further enhances model accuracy. Ultimately, our work establishes an effective protocol for bridging DFT fidelity domains to advance the predictive power of foundational models in catalysis.

Observational learning requires an agent to learn to perform a task by referencing only observations of the performed task. This work investigates the equivalent setting in real-world robot learning where access to hand-designed rewards and demonstrator actions are not assumed. To address this data-constrained setting, this work presents a planning-based Inverse Reinforcement Learning (IRL) algorithm for world modeling from observation and interaction alone. Experiments conducted entirely in the real-world demonstrate that this paradigm is effective for learning image-based manipulation tasks from scratch in under an hour, without assuming prior knowledge, pre-training, or data of any kind beyond task observations. Moreover, this work demonstrates that the learned world model representation is capable of online transfer learning in the real-world from scratch. In comparison to existing approaches, including IRL, RL, and Behavior Cloning (BC), which have more restrictive assumptions, the proposed approach demonstrates significantly greater sample efficiency and success rates, enabling a practical path forward for online world modeling and planning from observation and interaction. Videos and more at: https://uwrobotlearning.github.io/mpail2/.

Two main challenges in Reinforcement Learning (RL) are designing appropriate reward functions and ensuring the safety of the learned policy. To address these challenges, we present a theoretical framework for Inverse Reinforcement Learning (IRL) in constrained Markov decision processes. From a convex-analytic perspective, we extend prior results on reward identifiability and generalizability to both the constrained setting and a more general class of regularizations. In particular, we show that identifiability up to potential shaping (Cao et al., 2021) is a consequence of entropy regularization and may generally no longer hold for other regularizations or in the presence of safety constraints. We also show that to ensure generalizability to new transition laws and constraints, the true reward must be identified up to a constant. Additionally, we derive a finite sample guarantee for the suboptimality of the learned rewards, and validate our results in a gridworld environment.

Advances in generative artificial intelligence are transforming how metal-organic frameworks (MOFs) are designed and discovered. This Perspective introduces the shift from laborious enumeration of MOF candidates to generative approaches that can autonomously propose and synthesize in the laboratory new porous reticular structures on demand. We outline the progress of employing deep learning models, such as variational autoencoders, diffusion models, and large language model-based agents, that are fueled by the growing amount of available data from the MOF community and suggest novel crystalline materials designs. These generative tools can be combined with high-throughput computational screening and even automated experiments to form accelerated, closed-loop discovery pipelines. The result is a new paradigm for reticular chemistry in which AI algorithms more efficiently direct the search for high-performance MOF materials for clean air and energy applications. Finally, we highlight remaining challenges such as synthetic feasibility, dataset diversity, and the need for further integration of domain knowledge.

Matched molecular pairs (MMPs) capture the local chemical edits that medicinal chemists routinely use to design analogs, but existing ML approaches either operate at the whole-molecule level with limited edit controllability or learn MMP-style edits from restricted settings and small models. We propose a variable-to-variable formulation of analog generation and train a foundation model on large-scale MMP transformations (MMPTs) to generate diverse variables conditioned on an input variable. To enable practical control, we develop prompting mechanisms that let the users specify preferred transformation patterns during generation. We further introduce MMPT-RAG, a retrieval-augmented framework that uses external reference analogs as contextual guidance to steer generation and generalize from project-specific series. Experiments on general chemical corpora and patent-specific datasets demonstrate improved diversity, novelty, and controllability, and show that our method recovers realistic analog structures in practical discovery scenarios.

Merging first-principles calculations with machine learning (ML), we aim to accelerate the exploration of catalytic behaviour in novel materials. We focus on two-dimensional (2D) Ti_2CT_y MXenes, whose versatile surface chemistry makes them particularly compelling candidates for catalysis. Resolving their composition and structure under realistic conditions exceeds the reach of standard density functional theory (DFT) due to computational cost. To address this challenge, we generate a comprehensive dataset of 50,000 DFT calculations for training and 10,000 for testing, encompassing both Ti_2CT_y MXene configurations and molecular systems, along with an additional test dataset with 1000 genuinely new, larger systems to investigate how well models generalise. We train and validate widely used and competitive machine learning interatomic potential (MLIP) models, including EquiformerV2, MACE, MatRIS, and UPET, that accurately predict atomic forces and formation energies -- quantities that DFT must repeatedly compute for structural and catalytic investigations -- for these 2D materials. This combined DFT-ML framework achieves computational acceleration on the order of approximately 1-4 cdot 10^3 (on a CPU) while maintaining desired-level accuracy (approximately +/- 10 meV/A for forces and approximately +/- 1 meV for per-atom energies), paving the way for more efficient investigations of MXene catalytic behaviour. Moreover, we perform an extensive qualitative evaluation of the trained models, showcasing the importance of comprehensive simulation-based comparison beyond benchmark metrics. The dataset and the trained models with the code are available at https://huggingface.co/datasets/CatalystAnonymous/catalyst_mxenes.

Parameterizing high-fidelity "digital twins" of batteries is a critical yet challenging inverse problem that hinders the pace of battery innovation. Prevailing methods formulate this as a black-box optimization (BBO) task, employing algorithms that are sample-inefficient and blind to the underlying physics. In this work, we introduce a new paradigm that reframes the inverse problem as a reasoning task, and present Battery-Sim-Agent, the first framework to deploy a Large Language Model (LLM) agent in a closed loop with a high-fidelity battery simulator. The agent mimics a human scientist's workflow: it interprets rich, multi-modal feedback from the simulator, forms physically-grounded hypotheses to explain discrepancies, and proposes structured parameter updates. On a systematically constructed benchmark suite spanning diverse battery chemistries, operating conditions, and difficulty levels, our agent significantly outperforms strong BBO baselines like Bayesian optimization in identifying accurate parameters. We further demonstrate the framework's capability in complex long-horizon degradation fitting tasks and validate its practical applicability on real-world battery datasets. Our results highlight the promise of LLM-agents as reasoning-based optimizers for scientific discovery and battery parameter estimation.

While large language models (LLMs) have integrated images, adapting them to graphs remains challenging, limiting their applications in materials and drug design. This difficulty stems from the need for coherent autoregressive generation across texts and graphs. To address this, we introduce Llamole, the first multimodal LLM capable of interleaved text and graph generation, enabling molecular inverse design with retrosynthetic planning. Llamole integrates a base LLM with the Graph Diffusion Transformer and Graph Neural Networks for multi-conditional molecular generation and reaction inference within texts, while the LLM, with enhanced molecular understanding, flexibly controls activation among the different graph modules. Additionally, Llamole integrates A* search with LLM-based cost functions for efficient retrosynthetic planning. We create benchmarking datasets and conduct extensive experiments to evaluate Llamole against in-context learning and supervised fine-tuning. Llamole significantly outperforms 14 adapted LLMs across 12 metrics for controllable molecular design and retrosynthetic planning.

Large Language Models (LLMs) have demonstrated remarkable capabilities at solving complex reasoning tasks with Chain-of-Thought (CoT) prompting, but their decision-making processes remain somewhat blackbox. We introduce textbfinverse reasoning, a novel paradigm enabling LLMs to decompose and explain their own reasoning chains post-hoc. Our approach, used in SAGE-nano, a 4-billion-parameter reasoning model, employs a metacognitive structure that reflects back via attention processes to identify major decision points and generate explanations of reasoning choices. While typical CoT approaches are directed towards forward reasoning generation, inverse reasoning provides insight into why specific reasoning chains were selected over others. Through thorough testing of logical reasoning puzzles, math problems and ethical dilemmas from AQUA-RAT, CommonsenseQA, and customized benchmarks, we demonstrate that SAGE-nano is at the cutting edge both on reasoning accuracy (74.6% on AQUA-RAT) and explanation quality (92.1% human preference score) for its task, and offers performance almost on par with models like Claude-3.5 Sonnet or GPT-4o. Our contributions are: (i) the first rigorous framework for LLM self-reflection via inverse reasoning, (ii) a novel metalearning framework to reverse the attention flow, (iii) comprehensive evaluation frameworks for reasoning transparency, and (iv) evidence that increasing reasoning using inverse reasoning improves interpretability along with reasoning performance. Our work creates new avenues for transparent AI systems and closes significant gaps in AI safety, education, and scientific discovery.

Diffusion model-based inverse problem solvers have demonstrated state-of-the-art performance in cases where the forward operator is known (i.e. non-blind). However, the applicability of the method to blind inverse problems has yet to be explored. In this work, we show that we can indeed solve a family of blind inverse problems by constructing another diffusion prior for the forward operator. Specifically, parallel reverse diffusion guided by gradients from the intermediate stages enables joint optimization of both the forward operator parameters as well as the image, such that both are jointly estimated at the end of the parallel reverse diffusion procedure. We show the efficacy of our method on two representative tasks -- blind deblurring, and imaging through turbulence -- and show that our method yields state-of-the-art performance, while also being flexible to be applicable to general blind inverse problems when we know the functional forms.

End-to-end autonomous driving has emerged as a compelling paradigm for learning planning directly from sensor observations, while recent world-model-based approaches further enrich this paradigm by enabling explicit reasoning about how the scene may evolve in the future. Yet future prediction alone does not guarantee better planning unless the predicted evolution can be converted into planning-relevant trajectory updates. Many current methods still forecast future scene states without explicitly decoding the motion implications hidden in state transitions. As a result, future reasoning often remains descriptively useful but only weakly coupled to executable motion generation. To address this limitation, we propose IDOL, an inverse-dynamics-guided future prediction framework for world-model-based end-to-end planning in latent BEV space, where inverse dynamics serves as the key bridge between future prediction and trajectory optimization. IDOL first predicts multiple future latent scene states with a BEV world model, then applies an inverse dynamics model to adjacent latent futures to decode transition-aware trajectory features and recover planning-relevant motion deltas that explain how the latent world evolves over time. These inverse-dynamics-derived signals are used to optimize the planned trajectory, turning future forecasting from passive scene anticipation into actionable planning guidance. A lightweight closed-loop refinement module further improves long-horizon consistency by reusing the optimized trajectory for another round of future-aware reasoning. By introducing inverse dynamics into latent future reasoning, IDOL tightens the coupling between world modeling and planning. Extensive experiments on the NAVSIM v1 and NAVSIM v2 benchmarks show that IDOL achieves state-of-the-art performance among comparable methods.

Given a set of trajectories demonstrating the execution of a task safely in a constrained MDP with observable rewards but with unknown constraints and non-observable costs, we aim to find a policy that maximizes the likelihood of demonstrated trajectories trading the balance between being conservative and increasing significantly the likelihood of high-rewarding trajectories but with potentially unsafe steps. Having these objectives, we aim towards learning a policy that maximizes the probability of the most promising trajectories with respect to the demonstrations. In so doing, we formulate the ``promise" of individual state-action pairs in terms of Q values, which depend on task-specific rewards as well as on the assessment of states' safety, mixing expectations in terms of rewards and safety. This entails a safe Q-learning perspective of the inverse learning problem under constraints: The devised Safe Q Inverse Constrained Reinforcement Learning (SafeQIL) algorithm is compared to state-of-the art inverse constraint reinforcement learning algorithms to a set of challenging benchmark tasks, showing its merits.

The presence of composite degradations poses a significant challenge, since the underlying corruption factors exhibit complex and interdependent interactions. Even when the degradation types are known, accurately restoring the image remains difficult due to the intertwined nature of their effects and the need for selective control during the recovery process. To address this, we introduce CURE, a unified framework that enables controllable restoration in complex degradation settings by learning disentangled and adjustable representations. CURE is driven by four complementary objectives. First, an identity embedding is incorporated, along with a reconstruction constraint, to ensure that the model can reproduce the input image when restoration is unnecessary. Second, the ratio control mechanism blends the identity embedding with degradation-specific embeddings using user-regulated mixing ratios, allowing continuous control over restoration intensity. Third, an intermediate loss is applied to supervise stepwise outputs, each encouraged to tackle the removal of only a single degradation factor within a composite mixture. Finally, a permutation-invariant loss ensures that the model achieves consistent restoration quality regardless of the order in which multiple degradations are addressed. Since CURE modifies only the training strategy and not the underlying network architecture, it can be seamlessly integrated into existing controllable restoration models. Experiments demonstrate that CURE delivers state-of-the-art performance on composite degradation benchmarks, while enabling both selective and jointly fused restoration through flexible modulation of embedding ratios. The code and dataset are available at https://github.com/bo-oseng/CURE.

Inverse reinforcement learning (IRL) aims to infer an agent's preferences (represented as a reward function R) from their behaviour (represented as a policy pi). To do this, we need a behavioural model of how pi relates to R. In the current literature, the most common behavioural models are optimality, Boltzmann-rationality, and causal entropy maximisation. However, the true relationship between a human's preferences and their behaviour is much more complex than any of these behavioural models. This means that the behavioural models are misspecified, which raises the concern that they may lead to systematic errors if applied to real data. In this paper, we analyse how sensitive the IRL problem is to misspecification of the behavioural model. Specifically, we provide necessary and sufficient conditions that completely characterise how the observed data may differ from the assumed behavioural model without incurring an error above a given threshold. In addition to this, we also characterise the conditions under which a behavioural model is robust to small perturbations of the observed policy, and we analyse how robust many behavioural models are to misspecification of their parameter values (such as e.g.\ the discount rate). Our analysis suggests that the IRL problem is highly sensitive to misspecification, in the sense that very mild misspecification can lead to very large errors in the inferred reward function.

Invertible neural networks (INNs) are neural network architectures with invertibility by design. Thanks to their invertibility and the tractability of Jacobian, INNs have various machine learning applications such as probabilistic modeling, generative modeling, and representation learning. However, their attractive properties often come at the cost of restricting the layer designs, which poses a question on their representation power: can we use these models to approximate sufficiently diverse functions? To answer this question, we have developed a general theoretical framework to investigate the representation power of INNs, building on a structure theorem of differential geometry. The framework simplifies the approximation problem of diffeomorphisms, which enables us to show the universal approximation properties of INNs. We apply the framework to two representative classes of INNs, namely Coupling-Flow-based INNs (CF-INNs) and Neural Ordinary Differential Equations (NODEs), and elucidate their high representation power despite the restrictions on their architectures.

Materials discovery requires navigating vast chemical and structural spaces while satisfying multiple, often conflicting, objectives. We present LLM-guided Evolution for MAterials design (LLEMA), a unified framework that couples the scientific knowledge embedded in large language models with chemistry-informed evolutionary rules and memory-based refinement. At each iteration, an LLM proposes crystallographically specified candidates under explicit property constraints; a surrogate-augmented oracle estimates physicochemical properties; and a multi-objective scorer updates success/failure memories to guide subsequent generations. Evaluated on 14 realistic tasks spanning electronics, energy, coatings, optics, and aerospace, LLEMA discovers candidates that are chemically plausible, thermodynamically stable, and property-aligned, achieving higher hit-rates and stronger Pareto fronts than generative and LLM-only baselines. Ablation studies confirm the importance of rule-guided generation, memory-based refinement, and surrogate prediction. By enforcing synthesizability and multi-objective trade-offs, LLEMA delivers a principled pathway to accelerate practical materials discovery. Code: https://github.com/scientific-discovery/LLEMA

The inverse problem of multilayer thin-film optical coatings design represents a complex combinatorial-continuous optimization challenge. We present PRISM (Position-encoded Regressive Inverse Spectral Model), a unified decoder-only autoregressive transformer that streamlines this process by jointly predicting discrete material selection and continuous thickness regression within a single backbone. PRISM introduces two primary architectural innovations: (1) spectrum prefix conditioning, which utilizes standard prefix tokens for in-context target injection, and (2) cumulative-depth Rotary Position Embeddings, which encode continuous thickness directly into the positional representation to preserve the physical spatial relationships of the stack. Our benchmarks demonstrate that a PRISM-13M model reduces MAE by over 50\% compared to other transformer baselines while utilizing only one-fifth of the parameters. Furthermore, a 44M-parameter variant achieves state-of-the-art performance (MAE = 0.010) on our in-distribution validation benchmark and operates significantly faster than simulated annealing, offering a highly efficient alternative to classical optimization methods.

Catalyst, as an important material, plays a crucial role in the development of chemical industry. By improving the performance of the catalyst, the economic benefit can be greatly improved. Artificial neural network (ANN), as one of the most popular machine learning algorithms, relies on its good ability of nonlinear transformation, parallel processing, self-learning, self-adaptation and good associative memory, has been widely applied to various areas. Through the optimization of catalyst by ANN, the consumption of time and resources can be greatly reduced and greater economic benefits can be obtained. In this review, we show how this powerful technique helps people address the highly complicated problems and accelerate the progress of the catalysis community.