Tian Xie

Xiang Fu, Zhenghao Wu, Wujie Wang et al. · mit

Molecular dynamics (MD) simulation techniques are widely used for various natural science applications. Increasingly, machine learning (ML) force field (FF) models begin to replace ab-initio simulations by predicting forces directly from atomic structures. Despite significant progress in this area, such techniques are primarily benchmarked by their force/energy prediction errors, even though the practical use case would be to produce realistic MD trajectories. We aim to fill this gap by introducing a novel benchmark suite for learned MD simulation. We curate representative MD systems, including water, organic molecules, a peptide, and materials, and design evaluation metrics corresponding to the scientific objectives of respective systems. We benchmark a collection of state-of-the-art (SOTA) ML FF models and illustrate, in particular, how the commonly benchmarked force accuracy is not well aligned with relevant simulation metrics. We demonstrate when and how selected SOTA methods fail, along with offering directions for further improvement. Specifically, we identify stability as a key metric for ML models to improve. Our benchmark suite comes with a comprehensive open-source codebase for training and simulation with ML FFs to facilitate future work.

Erik Nijkamp, Tian Xie, Hiroaki Hayashi et al. · cmu, microsoft-research

Large Language Models (LLMs) have become ubiquitous across various domains, transforming the way we interact with information and conduct research. However, most high-performing LLMs remain confined behind proprietary walls, hindering scientific progress. Most open-source LLMs, on the other hand, are limited in their ability to support longer sequence lengths, which is a key requirement for many tasks that require inference over an input context. To address this, we have trained XGen, a series of 7B parameter models on up to 8K sequence length for up to 1.5T tokens. We have also finetuned the XGen models on public-domain instructional data, creating their instruction-tuned counterparts (XGen-Inst). We open-source our models for both research advancements and commercial applications. Our evaluation on standard benchmarks shows that XGen models achieve comparable or better results when compared with state-of-the-art open-source LLMs. Our targeted evaluation on long sequence modeling tasks shows the benefits of our 8K-sequence models over 2K-sequence open-source LLMs.

Tian Xie, Xinyi Yang, Angela S. Lin et al.

Creating a system that can have meaningful conversations with humans to help accomplish tasks is one of the ultimate goals of Artificial Intelligence (AI). It has defined the meaning of AI since the beginning. A lot has been accomplished in this area recently, with voice assistant products entering our daily lives and chat bot systems becoming commonplace in customer service. At first glance there seems to be no shortage of options for dialogue systems. However, the frequently deployed dialogue systems today seem to all struggle with a critical weakness - they are hard to build and harder to maintain. At the core of the struggle is the need to script every single turn of interactions between the bot and the human user. This makes the dialogue systems more difficult to maintain as the tasks become more complex and more tasks are added to the system. In this paper, we propose Converse, a flexible tree-based modular task-oriented dialogue system. Converse uses an and-or tree structure to represent tasks and offers powerful multi-task dialogue management. Converse supports task dependency and task switching, which are unique features compared to other open-source dialogue frameworks. At the same time, Converse aims to make the bot building process easy and simple, for both professional and non-professional software developers. The code is available at https://github.com/salesforce/Converse.

Tian Xie, Ha-Kyung Kwon, Daniel Schweigert et al.

Open material databases storing hundreds of thousands of material structures and their corresponding properties have become the cornerstone of modern computational materials science. Yet, the raw outputs of the simulations, such as the trajectories from molecular dynamics simulations and charge densities from density functional theory calculations, are generally not shared due to their huge size. In this work, we describe a cloud-based platform to facilitate the sharing of raw data and enable the fast post-processing in the cloud to extract new properties defined by the user. As an initial demonstration, our database currently includes 6286 molecular dynamics trajectories for amorphous polymer electrolytes and 5.7 terabytes of data. We create a public analysis library at https://github.com/TRI-AMDD/htp_md to extract multiple properties from the raw data, using both expert designed functions and machine learning models. The analysis is run automatically with computation in the cloud, and results then populate a database that can be accessed publicly. Our platform encourages users to contribute both new trajectory data and analysis functions via public interfaces. Newly analyzed properties will be incorporated into the database. Finally, we create a front-end user interface at https://www.htpmd.matr.io for browsing and visualization of our data. We envision the platform to be a new way of sharing raw data and new insights for the computational materials science community.

Xiang Fu, Tian Xie, Andrew S. Rosen et al. · princeton

Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to generate hypothetical MOFs by combining molecular building blocks in accordance with known network topologies. However, the ability of these methods to identify top-performing MOFs is often hindered by the limited diversity of the resulting chemical space. In this work, we propose MOFDiff: a coarse-grained (CG) diffusion model that generates CG MOF structures through a denoising diffusion process over the coordinates and identities of the building blocks. The all-atom MOF structure is then determined through a novel assembly algorithm. Equivariant graph neural networks are used for the diffusion model to respect the permutational and roto-translational symmetries. We comprehensively evaluate our model's capability to generate valid and novel MOF structures and its effectiveness in designing outstanding MOF materials for carbon capture applications with molecular simulations.

Yuanqi Du, Yingheng Wang, Yining Huang et al.

We introduce M$^2$Hub, a toolkit for advancing machine learning in materials discovery. Machine learning has achieved remarkable progress in modeling molecular structures, especially biomolecules for drug discovery. However, the development of machine learning approaches for modeling materials structures lag behind, which is partly due to the lack of an integrated platform that enables access to diverse tasks for materials discovery. To bridge this gap, M$^2$Hub will enable easy access to materials discovery tasks, datasets, machine learning methods, evaluations, and benchmark results that cover the entire workflow. Specifically, the first release of M$^2$Hub focuses on three key stages in materials discovery: virtual screening, inverse design, and molecular simulation, including 9 datasets that covers 6 types of materials with 56 tasks across 8 types of material properties. We further provide 2 synthetic datasets for the purpose of generative tasks on materials. In addition to random data splits, we also provide 3 additional data partitions to reflect the real-world materials discovery scenarios. State-of-the-art machine learning methods (including those are suitable for materials structures but never compared in the literature) are benchmarked on representative tasks. Our codes and library are publicly available at https://github.com/yuanqidu/M2Hub.

Lidiya Murakhovs'ka, Philippe Laban, Tian Xie et al. · microsoft-research, salesforce

Making big purchases requires consumers to research or consult a salesperson to gain domain expertise. However, existing conversational recommender systems (CRS) often overlook users' lack of background knowledge, focusing solely on gathering preferences. In this work, we define a new problem space for conversational agents that aim to provide both product recommendations and educational value through mixed-type mixed-initiative dialog. We introduce SalesOps, a framework that facilitates the simulation and evaluation of such systems by leveraging recent advancements in large language models (LLMs). We build SalesBot and ShopperBot, a pair of LLM-powered agents that can simulate either side of the framework. A comprehensive human study compares SalesBot against professional salespeople, revealing that although SalesBot approaches professional performance in terms of fluency and informativeness, it lags behind in recommendation quality. We emphasize the distinct limitations both face in providing truthful information, highlighting the challenges of ensuring faithfulness in the CRS context. We release our code and make all data available.

Xiang Fu, Tian Xie, Nathan J. Rebello et al.

Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for many real-world applications due to slow inference for large systems and small time steps (femtosecond-level). We aim to address these challenges by learning a multi-scale graph neural network that directly simulates coarse-grained MD with a very large time step (nanosecond-level) and a novel refinement module based on diffusion models to mitigate simulation instability. The effectiveness of our method is demonstrated in two complex systems: single-chain coarse-grained polymers and multi-component Li-ion polymer electrolytes. For evaluation, we simulate trajectories much longer than the training trajectories for systems with different chemical compositions that the model is not trained on. Structural and dynamical properties can be accurately recovered at several orders of magnitude higher speed than classical force fields by getting out of the femtosecond regime.

Tian Xie, Rajgopal Kannan, C. -C. Jay Kuo

An enhanced label propagation (LP) method called GraphHop was proposed recently. It outperforms graph convolutional networks (GCNs) in the semi-supervised node classification task on various networks. Although the performance of GraphHop was explained intuitively with joint node attribute and label signal smoothening, its rigorous mathematical treatment is lacking. In this paper, we propose a label efficient regularization and propagation (LERP) framework for graph node classification, and present an alternate optimization procedure for its solution. Furthermore, we show that GraphHop only offers an approximate solution to this framework and has two drawbacks. First, it includes all nodes in the classifier training without taking the reliability of pseudo-labeled nodes into account in the label update step. Second, it provides a rough approximation to the optimum of a subproblem in the label aggregation step. Based on the LERP framework, we propose a new method, named the LERP method, to solve these two shortcomings. LERP determines reliable pseudo-labels adaptively during the alternate optimization and provides a better approximation to the optimum with computational efficiency. Theoretical convergence of LERP is guaranteed. Extensive experiments are conducted to demonstrate the effectiveness and efficiency of LERP. That is, LERP outperforms all benchmarking methods, including GraphHop, consistently on five test datasets and an object recognition task at extremely low label rates (i.e., 1, 2, 4, 8, 16, and 20 labeled samples per class).

MiniMax, Aili Chen, Aonian Li et al.

We introduce the MiniMax-M2 series, a family of Mixture-of-Experts language models built around the principle that mini activations can unleash maximum real-world intelligence. The flagship M2 contains 229.9B total parameters with only 9.8B activated per token. Designed end-to-end for agentic deployment, the M2 series rests on three components: (i) agent-driven data pipelines producing large-scale, verifiable trajectories across agentic coding and agentic cowork, each grounded in an executable workspace and an artifact-aligned reward; (ii) Forge, a scalable agent-native RL system that adapts to long-horizon agent trajectories, paired with windowed-FIFO scheduling, prefix-tree merging, inference optimization, and a clean training-inference-agent decoupling that supports both white-box and black-box agents; (iii) the latest M2.7 checkpoint takes an early step toward self-evolution -- autonomously debugging training runs and modifying its own scaffold. Across M2 through M2.7, this combination translates a mini-activation footprint into frontier-tier performance on agentic coding, deep search, office-task, and reasoning benchmarks.

Shuai Li, Huibin Bai, Yanbo Gao et al.

Monocular depth estimation (MDE) has attracted increasing interest in the past few years, owing to its important role in 3D vision. MDE is the estimation of a depth map from a monocular image/video to represent the 3D structure of a scene, which is a highly ill-posed problem. To solve this problem, in this paper, we propose a LiftFormer based on lifting theory topology, for constructing an intermediate subspace that bridges the image color features and depth values, and a subspace that enhances the depth prediction around edges. MDE is formulated by transforming the depth value prediction problem into depth-oriented geometric representation (DGR) subspace feature representation, thus bridging the learning from color values to geometric depth values. A DGR subspace is constructed based on frame theory by using linearly dependent vectors in accordance with depth bins to provide a redundant and robust representation. The image spatial features are transformed into the DGR subspace, where these features correspond directly to the depth values. Moreover, considering that edges usually present sharp changes in a depth map and tend to be erroneously predicted, an edge-aware representation (ER) subspace is constructed, where depth features are transformed and further used to enhance the local features around edges. The experimental results demonstrate that our LiftFormer achieves state-of-the-art performance on widely used datasets, and an ablation study validates the effectiveness of both proposed lifting modules in our LiftFormer.

Ke Xie, Xingyi Zhao, Min-Yue Chen et al.

The complexity, interdependence, and rapid evolution of 3GPP specifications present fundamental challenges for ensuring the security of modern cellular networks. Manual reviews and existing automated approaches, which often depend on rule-based parsing or small sets of manually crafted security requirements, fail to capture deep semantic dependencies, cross-sentence/clause relationships, and evolving specification behaviors. In this work, we present CellSecInspector, an automated framework for security analysis of 3GPP specifications. CellSecInspector extracts structured state-condition-action (SCA) representations, models mobile network procedures with comprehensive function chains, systematically validates them against 9 foundational security properties under 4 adversarial scenarios, and automatically generates test cases. This end-to-end approach enables the automated discovery of vulnerabilities without relying on manually predefined security requirements or rules. Applying CellSecInspector to the well-studied 5G and 4G NAS and RRC specifications and selected sections of TS 23.501 and TS 24.229, it discovers 43 vulnerabilities, 7 of which are previously unreported. Our findings show that CellSecInspector is a scalable, adaptive, and effective solution to assess 3GPP specifications for safeguarding operational and next-generation cellular networks.

Yanbo Gao, Huibin Bai, Huasong Zhou et al.

Self-supervised monocular depth estimation (MDE) has received increasing interests in the last few years. The objects in the scene, including the object size and relationship among different objects, are the main clues to extract the scene structure. However, previous works lack the explicit handling of the changing sizes of the object due to the change of its depth. Especially in a monocular video, the size of the same object is continuously changed, resulting in size and depth ambiguity. To address this problem, we propose a Depth-converted-Scale Convolution (DcSConv) enhanced monocular depth estimation framework, by incorporating the prior relationship between the object depth and object scale to extract features from appropriate scales of the convolution receptive field. The proposed DcSConv focuses on the adaptive scale of the convolution filter instead of the local deformation of its shape. It establishes that the scale of the convolution filter matters no less (or even more in the evaluated task) than its local deformation. Moreover, a Depth-converted-Scale aware Fusion (DcS-F) is developed to adaptively fuse the DcSConv features and the conventional convolution features. Our DcSConv enhanced monocular depth estimation framework can be applied on top of existing CNN based methods as a plug-and-play module to enhance the conventional convolution block. Extensive experiments with different baselines have been conducted on the KITTI benchmark and our method achieves the best results with an improvement up to 11.6% in terms of SqRel reduction. Ablation study also validates the effectiveness of each proposed module.

Zhaochong An, Menglin Jia, Haonan Qiu et al.

Storytelling in real-world videos often unfolds through multiple shots -- discontinuous yet semantically connected clips that together convey a coherent narrative. However, existing multi-shot video generation (MSV) methods struggle to effectively model long-range cross-shot context, as they rely on limited temporal windows or single keyframe conditioning, leading to degraded performance under complex narratives. In this work, we propose OneStory, enabling global yet compact cross-shot context modeling for consistent and scalable narrative generation. OneStory reformulates MSV as a next-shot generation task, enabling autoregressive shot synthesis while leveraging pretrained image-to-video (I2V) models for strong visual conditioning. We introduce two key modules: a Frame Selection module that constructs a semantically-relevant global memory based on informative frames from prior shots, and an Adaptive Conditioner that performs importance-guided patchification to generate compact context for direct conditioning. We further curate a high-quality multi-shot dataset with referential captions to mirror real-world storytelling patterns, and design effective training strategies under the next-shot paradigm. Finetuned from a pretrained I2V model on our curated 60K dataset, OneStory achieves state-of-the-art narrative coherence across diverse and complex scenes in both text- and image-conditioned settings, enabling controllable and immersive long-form video storytelling.

Gheorghe Comanici, Eric Bieber, Mike Schaekermann et al. · amazon-science, baidu

In this report, we introduce the Gemini 2.X model family: Gemini 2.5 Pro and Gemini 2.5 Flash, as well as our earlier Gemini 2.0 Flash and Flash-Lite models. Gemini 2.5 Pro is our most capable model yet, achieving SoTA performance on frontier coding and reasoning benchmarks. In addition to its incredible coding and reasoning skills, Gemini 2.5 Pro is a thinking model that excels at multimodal understanding and it is now able to process up to 3 hours of video content. Its unique combination of long context, multimodal and reasoning capabilities can be combined to unlock new agentic workflows. Gemini 2.5 Flash provides excellent reasoning abilities at a fraction of the compute and latency requirements and Gemini 2.0 Flash and Flash-Lite provide high performance at low latency and cost. Taken together, the Gemini 2.X model generation spans the full Pareto frontier of model capability vs cost, allowing users to explore the boundaries of what is possible with complex agentic problem solving.

Haozhe Liu, Ding Liu, Mingchen Zhuge et al.

We introduce MoS (Mixture of States), a novel fusion paradigm for multimodal diffusion models that merges modalities using flexible, state-based interactions. The core of MoS is a learnable, token-wise router that creates denoising timestep- and input-dependent interactions between modalities' hidden states, precisely aligning token-level features with the diffusion trajectory. This router sparsely selects the top-$k$ hidden states and is trained with an $ε$-greedy strategy, efficiently selecting contextual features with minimal learnable parameters and negligible computational overhead. We validate our design with text-to-image generation (MoS-Image) and editing (MoS-Editing), which achieve state-of-the-art results. With only 3B to 5B parameters, our models match or surpass counterparts up to $4\times$ larger. These findings establish MoS as a flexible and compute-efficient paradigm for scaling multimodal diffusion models.

Zijian Zhou, Shikun Liu, Haozhe Liu et al.

Reference-to-video (R2V) generation aims to synthesize videos that align with a text prompt while preserving the subject identity from reference images. However, current R2V methods are hindered by the reliance on explicit reference image-video-text triplets, whose construction is highly expensive and difficult to scale. We bypass this bottleneck by introducing Saber, a scalable zero-shot framework that requires no explicit R2V data. Trained exclusively on video-text pairs, Saber employs a masked training strategy and a tailored attention-based model design to learn identity-consistent and reference-aware representations. Mask augmentation techniques are further integrated to mitigate copy-paste artifacts common in reference-to-video generation. Moreover, Saber demonstrates remarkable generalization capabilities across a varying number of references and achieves superior performance on the OpenS2V-Eval benchmark compared to methods trained with R2V data.

Haiyang Yu, Tian Xie, Jiaping Gui et al.

Over the past few years, the emergence of backdoor attacks has presented significant challenges to deep learning systems, allowing attackers to insert backdoors into neural networks. When data with a trigger is processed by a backdoor model, it can lead to mispredictions targeted by attackers, whereas normal data yields regular results. The scope of backdoor attacks is expanding beyond computer vision and encroaching into areas such as natural language processing and speech recognition. Nevertheless, existing backdoor defense methods are typically tailored to specific data modalities, restricting their application in multimodal contexts. While multimodal learning proves highly applicable in facial recognition, sentiment analysis, action recognition, visual question answering, the security of these models remains a crucial concern. Specifically, there are no existing backdoor benchmarks targeting multimodal applications or related tasks. In order to facilitate the research in multimodal backdoor, we introduce BackdoorMBTI, the first backdoor learning toolkit and benchmark designed for multimodal evaluation across three representative modalities from eleven commonly used datasets. BackdoorMBTI provides a systematic backdoor learning pipeline, encompassing data processing, data poisoning, backdoor training, and evaluation. The generated poison datasets and backdoor models enable detailed evaluation of backdoor defenses. Given the diversity of modalities, BackdoorMBTI facilitates systematic evaluation across different data types. Furthermore, BackdoorMBTI offers a standardized approach to handling practical factors in backdoor learning, such as issues related to data quality and erroneous labels. We anticipate that BackdoorMBTI will expedite future research in backdoor defense methods within a multimodal context. Code is available at https://github.com/SJTUHaiyangYu/BackdoorMBTI.

Tian Xie, Haoming Luo, Haoyu Tang et al.

Scaling large models requires optimization strategies that ensure rapid convergence grounded in stability. Maximal Update Parametrization ($\boldsymbolμ$P) provides a theoretical safeguard for width-invariant $Θ(1)$ activation control, whereas emerging optimizers like Muon are only ``half-aligned'' with these constraints: they control updates but allow weights to drift. To address this limitation, we introduce the \textbf{Spectral Sphere Optimizer (SSO)}, which enforces strict module-wise spectral constraints on both weights and their updates. By deriving the steepest descent direction on the spectral sphere, SSO realizes a fully $\boldsymbolμ$P-aligned optimization process. To enable large-scale training, we implement SSO as an efficient parallel algorithm within Megatron. Through extensive pretraining on diverse architectures, including Dense 1.7B, MoE 8B-A1B, and 200-layer DeepNet models, SSO consistently outperforms AdamW and Muon. Furthermore, we observe significant practical stability benefits, including improved MoE router load balancing, suppressed outliers, and strictly bounded activations.

Tian Xie, Zitian Gao, Qingnan Ren et al.

Inspired by the success of DeepSeek-R1, we explore the potential of rule-based reinforcement learning (RL) in large reasoning models. To analyze reasoning dynamics, we use synthetic logic puzzles as training data due to their controllable complexity and straightforward answer verification. We make some key technical contributions that lead to effective and stable RL training: a system prompt that emphasizes the thinking and answering process, a stringent format reward function that penalizes outputs for taking shortcuts, and a straightforward training recipe that achieves stable convergence. Our 7B model develops advanced reasoning skills-such as reflection, verification, and summarization-that are absent from the logic corpus. Remarkably, after training on just 5K logic problems, it demonstrates generalization abilities to the challenging math benchmarks AIME and AMC.

Claudio Zeni, Robert Pinsler, Daniel Zügner et al. · cambridge

The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly generating entirely novel materials given desired property constraints. Despite recent progress, current generative models have low success rate in proposing stable crystals, or can only satisfy a very limited set of property constraints. Here, we present MatterGen, a model that generates stable, diverse inorganic materials across the periodic table and can further be fine-tuned to steer the generation towards a broad range of property constraints. To enable this, we introduce a new diffusion-based generative process that produces crystalline structures by gradually refining atom types, coordinates, and the periodic lattice. We further introduce adapter modules to enable fine-tuning towards any given property constraints with a labeled dataset. Compared to prior generative models, structures produced by MatterGen are more than twice as likely to be novel and stable, and more than 15 times closer to the local energy minimum. After fine-tuning, MatterGen successfully generates stable, novel materials with desired chemistry, symmetry, as well as mechanical, electronic and magnetic properties. Finally, we demonstrate multi-property materials design capabilities by proposing structures that have both high magnetic density and a chemical composition with low supply-chain risk. We believe that the quality of generated materials and the breadth of MatterGen's capabilities represent a major advancement towards creating a universal generative model for materials design.

Tian Xie, Bin Wang, C. -C. Jay Kuo

A scalable semi-supervised node classification method on graph-structured data, called GraphHop, is proposed in this work. The graph contains attributes of all nodes but labels of a few nodes. The classical label propagation (LP) method and the emerging graph convolutional network (GCN) are two popular semi-supervised solutions to this problem. The LP method is not effective in modeling node attributes and labels jointly or facing a slow convergence rate on large-scale graphs. GraphHop is proposed to its shortcoming. With proper initial label vector embeddings, each iteration of GraphHop contains two steps: 1) label aggregation and 2) label update. In Step 1, each node aggregates its neighbors' label vectors obtained in the previous iteration. In Step 2, a new label vector is predicted for each node based on the label of the node itself and the aggregated label information obtained in Step 1. This iterative procedure exploits the neighborhood information and enables GraphHop to perform well in an extremely small label rate setting and scale well for very large graphs. Experimental results show that GraphHop outperforms state-of-the-art graph learning methods on a wide range of tasks (e.g., multi-label and multi-class classification on citation networks, social graphs, and commodity consumption graphs) in graphs of various sizes. Our codes are publicly available on GitHub (https://github.com/TianXieUSC/GraphHop).

Kumara Kahatapitiya, Haozhe Liu, Sen He et al.

Generating temporally-consistent high-fidelity videos can be computationally expensive, especially over longer temporal spans. More-recent Diffusion Transformers (DiTs) -- despite making significant headway in this context -- have only heightened such challenges as they rely on larger models and heavier attention mechanisms, resulting in slower inference speeds. In this paper, we introduce a training-free method to accelerate video DiTs, termed Adaptive Caching (AdaCache), which is motivated by the fact that "not all videos are created equal": meaning, some videos require fewer denoising steps to attain a reasonable quality than others. Building on this, we not only cache computations through the diffusion process, but also devise a caching schedule tailored to each video generation, maximizing the quality-latency trade-off. We further introduce a Motion Regularization (MoReg) scheme to utilize video information within AdaCache, essentially controlling the compute allocation based on motion content. Altogether, our plug-and-play contributions grant significant inference speedups (e.g. up to 4.7x on Open-Sora 720p - 2s video generation) without sacrificing the generation quality, across multiple video DiT baselines.

Danlong Yuan, Tian Xie, Shaohan Huang et al.

Large reasoning models, such as OpenAI o1 or DeepSeek R1, have demonstrated remarkable performance on reasoning tasks but often incur a long reasoning path with significant memory and time costs. Existing methods primarily aim to shorten reasoning paths by introducing additional training data and stages. In this paper, we propose three critical reward designs integrated directly into the reinforcement learning process of large reasoning models, which reduce the response length without extra training stages. Experiments on four settings show that our method significantly decreases response length while maintaining or even improving performance. Specifically, in a logic reasoning setting, we achieve a 40% reduction in response length averaged by steps alongside a 14% gain in performance. For math problems, we reduce response length averaged by steps by 33% while preserving performance.

Yingce Xia, Peiran Jin, Shufang Xie et al. · microsoft-research

Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend and generate human languages. Inspired by the success of these foundation models, researchers have developed foundation models for individual scientific domains, including small molecules, materials, proteins, DNA, RNA and even cells. However, these models are typically trained in isolation, lacking the ability to integrate across different scientific domains. Recognizing that entities within these domains can all be represented as sequences, which together form the "language of nature", we introduce Nature Language Model (NatureLM), a sequence-based science foundation model designed for scientific discovery. Pre-trained with data from multiple scientific domains, NatureLM offers a unified, versatile model that enables various applications including: (i) generating and optimizing small molecules, proteins, RNA, and materials using text instructions; (ii) cross-domain generation/design, such as protein-to-molecule and protein-to-RNA generation; and (iii) top performance across different domains, matching or surpassing state-of-the-art specialist models. NatureLM offers a promising generalist approach for various scientific tasks, including drug discovery (hit generation/optimization, ADMET optimization, synthesis), novel material design, and the development of therapeutic proteins or nucleotides. We have developed NatureLM models in different sizes (1 billion, 8 billion, and 46.7 billion parameters) and observed a clear improvement in performance as the model size increases.

Tian Xie, Xueru Zhang

This paper studies algorithmic decision-making in the presence of strategic individual behaviors, where an ML model is used to make decisions about human agents and the latter can adapt their behavior strategically to improve their future data. Existing results on strategic learning have largely focused on the linear setting where agents with linear labeling functions best respond to a (noisy) linear decision policy. Instead, this work focuses on general non-linear settings where agents respond to the decision policy with only "local information" of the policy. Moreover, we simultaneously consider the objectives of maximizing decision-maker welfare (model prediction accuracy), social welfare (agent improvement caused by strategic behaviors), and agent welfare (the extent that ML underestimates the agents). We first generalize the agent best response model in previous works to the non-linear setting, then reveal the compatibility of welfare objectives. We show the three welfare can attain the optimum simultaneously only under restrictive conditions which are challenging to achieve in non-linear settings. The theoretical results imply that existing works solely maximizing the welfare of a subset of parties inevitably diminish the welfare of the others. We thus claim the necessity of balancing the welfare of each party in non-linear settings and propose an irreducible optimization algorithm suitable for general strategic learning. Experiments on synthetic and real data validate the proposed algorithm.

Zijian Zhou, Shikun Liu, Xiao Han et al.

Controllable person image generation aims to generate a person image conditioned on reference images, allowing precise control over the person's appearance or pose. However, prior methods often distort fine-grained textural details from the reference image, despite achieving high overall image quality. We attribute these distortions to inadequate attention to corresponding regions in the reference image. To address this, we thereby propose learning flow fields in attention (Leffa), which explicitly guides the target query to attend to the correct reference key in the attention layer during training. Specifically, it is realized via a regularization loss on top of the attention map within a diffusion-based baseline. Our extensive experiments show that Leffa achieves state-of-the-art performance in controlling appearance (virtual try-on) and pose (pose transfer), significantly reducing fine-grained detail distortion while maintaining high image quality. Additionally, we show that our loss is model-agnostic and can be used to improve the performance of other diffusion models.

Tian Xie, Xuwei Tan, Xueru Zhang

This paper studies algorithmic decision-making under human's strategic behavior, where a decision maker uses an algorithm to make decisions about human agents, and the latter with information about the algorithm may exert effort strategically and improve to receive favorable decisions. Unlike prior works that assume agents benefit from their efforts immediately, we consider realistic scenarios where the impacts of these efforts are persistent and agents benefit from efforts by making improvements gradually. We first develop a dynamic model to characterize persistent improvements and based on this construct a Stackelberg game to model the interplay between agents and the decision-maker. We analytically characterize the equilibrium strategies and identify conditions under which agents have incentives to improve. With the dynamics, we then study how the decision-maker can design an optimal policy to incentivize the largest improvements inside the agent population. We also extend the model to settings where 1) agents may be dishonest and game the algorithm into making favorable but erroneous decisions; 2) honest efforts are forgettable and not sufficient to guarantee persistent improvements. With the extended models, we further examine conditions under which agents prefer honest efforts over dishonest behavior and the impacts of forgettable efforts.

Tian Xie, Jifan Zhang, Haoyue Bai et al.

Machine learning models deployed in open-world scenarios often encounter unfamiliar conditions and perform poorly in unanticipated situations. As AI systems advance and find application in safety-critical domains, effectively handling out-of-distribution (OOD) data is crucial to building open-world learning systems. In this work, we introduce ALOE, a novel active learning algorithm for open-world environments designed to enhance model adaptation by incorporating new OOD classes via a two-stage approach. First, diversity sampling selects a representative set of examples, followed by energy-based OOD detection to prioritize likely unknown classes for annotation. This strategy accelerates class discovery and learning, even under constrained annotation budgets. Evaluations on three long-tailed image classification benchmarks demonstrate that ALOE outperforms traditional active learning baselines, effectively expanding known categories while balancing annotation cost. Our findings reveal a crucial tradeoff between enhancing known-class performance and discovering new classes, setting the stage for future advancements in open-world machine learning.

Ziqiang Xu, Qi Dai, Tian Xie et al.

Video understanding is inherently intention-driven-humans naturally focus on relevant frames based on their goals. Recent advancements in multimodal large language models (MLLMs) have enabled flexible query-driven reasoning; however, video-based frameworks like Video Chain-of-Thought lack direct training signals to effectively identify relevant frames. Current approaches often rely on heuristic methods or pseudo-label supervised annotations, which are both costly and limited in scalability across diverse scenarios. To overcome these challenges, we introduce ViaRL, the first framework to leverage rule-based reinforcement learning (RL) for optimizing frame selection in intention-driven video understanding. An iterated amplification strategy is adopted to perform alternating cyclic training in the video CoT system, where each component undergoes iterative cycles of refinement to improve its capabilities. ViaRL utilizes the answer accuracy of a downstream model as a reward signal to train a frame selector through trial-and-error, eliminating the need for expensive annotations while closely aligning with human-like learning processes. Comprehensive experiments across multiple benchmarks, including VideoMME, LVBench, and MLVU, demonstrate that ViaRL consistently delivers superior temporal grounding performance and robust generalization across diverse video understanding tasks, highlighting its effectiveness and scalability. Notably, ViaRL achieves a nearly 15\% improvement on Needle QA, a subset of MLVU, which is required to search a specific needle within a long video and regarded as one of the most suitable benchmarks for evaluating temporal grounding.

Tian Xie, Zhiqun Zuo, Mohammad Mahdi Khalili et al.

Machine learning systems have been widely used to make decisions about individuals who may behave strategically to receive favorable outcomes, e.g., they may genuinely improve the true labels or manipulate observable features directly to game the system without changing labels. Although both behaviors have been studied (often as two separate problems) in the literature, most works assume individuals can (i) perfectly foresee the outcomes of their behaviors when they best respond; (ii) change their features arbitrarily as long as it is affordable, and the costs they need to pay are deterministic functions of feature changes. In this paper, we consider a different setting and focus on imitative strategic behaviors with unforeseeable outcomes, i.e., individuals manipulate/improve by imitating the features of those with positive labels, but the induced feature changes are unforeseeable. We first propose a Stackelberg game to model the interplay between individuals and the decision-maker, under which we examine how the decision-maker's ability to anticipate individual behavior affects its objective function and the individual's best response. We show that the objective difference between the two can be decomposed into three interpretable terms, with each representing the decision-maker's preference for a certain behavior. By exploring the roles of each term, we theoretically illustrate how a decision-maker with adjusted preferences may simultaneously disincentivize manipulation, incentivize improvement, and promote fairness. Such theoretical results provide a guideline for decision-makers to inform better and socially responsible decisions in practice.

Tian Xie, Xueru Zhang

As machine learning (ML) models are increasingly used in social domains to make consequential decisions about humans, they often have the power to reshape data distributions. Humans, as strategic agents, continuously adapt their behaviors in response to the learning system. As populations change dynamically, ML systems may need frequent updates to ensure high performance. However, acquiring high-quality human-annotated samples can be highly challenging and even infeasible in social domains. A common practice to address this issue is using the model itself to annotate unlabeled data samples. This paper investigates the long-term impacts when ML models are retrained with model-annotated samples when they incorporate human strategic responses. We first formalize the interactions between strategic agents and the model and then analyze how they evolve under such dynamic interactions. We find that agents are increasingly likely to receive positive decisions as the model gets retrained, whereas the proportion of agents with positive labels may decrease over time. We thus propose a refined retraining process to stabilize the dynamics. Last, we examine how algorithmic fairness can be affected by these retraining processes and find that enforcing common fairness constraints at every round may not benefit the disadvantaged group in the long run. Experiments on (semi-)synthetic and real data validate the theoretical findings.

Haoyue Tang, Tian Xie, Aosong Feng et al.

Solving image inverse problems (e.g., super-resolution and inpainting) requires generating a high fidelity image that matches the given input (the low-resolution image or the masked image). By using the input image as guidance, we can leverage a pretrained diffusion generative model to solve a wide range of image inverse tasks without task specific model fine-tuning. To precisely estimate the guidance score function of the input image, we propose Diffusion Policy Gradient (DPG), a tractable computation method by viewing the intermediate noisy images as policies and the target image as the states selected by the policy. Experiments show that our method is robust to both Gaussian and Poisson noise degradation on multiple linear and non-linear inverse tasks, resulting into a higher image restoration quality on FFHQ, ImageNet and LSUN datasets.

Gongbo Zhang, Yanting Li, Renqian Luo et al. · microsoft-research

Function in natural systems arises from one-dimensional sequences forming three-dimensional structures with specific properties. However, current generative models suffer from critical limitations: training objectives seldom target function directly, discrete sequences and continuous coordinates are optimized in isolation, and conformational ensembles are under-modeled. We present UniGenX, a unified generative foundation model that addresses these gaps by co-generating sequences and coordinates under direct functional and property objectives across proteins, molecules, and materials. UniGenX represents heterogeneous inputs as a mixed stream of symbolic and numeric tokens, where a decoder-only autoregressive transformer provides global context and a conditional diffusion head generates numeric fields steered by task-specific tokens. Besides the new high SOTAs on structure prediction tasks, the model demonstrates state-of-the-art or competitive performance for the function-aware generation across domains: in materials, it achieves "conflicted" multi-property conditional generation, yielding 436 crystal candidates meeting triple constraints, including 11 with novel compositions; in chemistry, it sets new benchmarks on five property targets and conformer ensemble generation on GEOM; and in biology, it improves success in modeling protein induced fit (RMSD < 2 Å) by over 23-fold and enhances EC-conditioned enzyme design. Ablation studies and cross-domain transfer substantiate the benefits of joint discrete-continuous training, establishing UniGenX as a significant advance from prediction to controllable, function-aware generation.

Tian Xie, Pavan Rauch, Xueru Zhang

When ML algorithms are deployed to automate human-related decisions, human agents may learn the underlying decision policies and adapt their behavior. Strategic Classification (SC) has emerged as a framework for studying this interaction between agents and decision-makers to design more trustworthy ML systems. Prior theoretical models in SC assume that agents are perfectly or approximately rational and respond to decision policies by optimizing their utility. However, the growing prevalence of LLMs raises the possibility that real-world agents may instead rely on these tools for strategic advice. This shift prompts two questions: (i) Can LLMs generate effective and socially responsible strategies in SC settings? (ii) Can existing SC theoretical models accurately capture agent behavior when agents follow LLM-generated advice? To investigate these questions, we examine five critical SC scenarios: hiring, loan applications, school admissions, personal income, and public assistance programs. We simulate agents with diverse profiles who interact with three commercial LLMs (GPT-4o, GPT-4.1, and GPT-5), following their suggestions on effort allocations on features. We compare the resulting agent behaviors with the best responses in existing SC models. Our findings show that: (i) Even without access to the decision policy, LLMs can generate effective strategies that improve both agents' scores and qualification; (ii) At the population level, LLM-guided effort allocation strategies yield similar or even higher score improvements, qualification rates, and fairness metrics as those predicted by the SC theoretical model, suggesting that the theoretical model may still serve as a reasonable proxy for LLM-influenced behavior; and (iii) At the individual level, LLMs tend to produce more diverse and balanced effort allocations than theoretical models.

Bishal Thapaliya, Anh Nguyen, Yao Lu et al.

Classifying nodes in a graph is a common problem. The ideal classifier must adapt to any imbalances in the class distribution. It must also use information in the clustering structure of real-world graphs. Existing Graph Neural Networks (GNNs) have not addressed both problems together. We propose the Enhanced Cluster-aware Graph Network (ECGN), a novel method that addresses these issues by integrating cluster-specific training with synthetic node generation. Unlike traditional GNNs that apply the same node update process for all nodes, ECGN learns different aggregations for different clusters. We also use the clusters to generate new minority-class nodes in a way that helps clarify the inter-class decision boundary. By combining cluster-aware embeddings with a global integration step, ECGN enhances the quality of the resulting node embeddings. Our method works with any underlying GNN and any cluster generation technique. Experimental results show that ECGN consistently outperforms its closest competitors by up to 11% on some widely studied benchmark datasets.

Zhao Liu, Tian Xie, Xueru Zhang

Current social bias benchmarks for Large Language Models (LLMs) primarily rely on predefined question formats like multiple-choice, limiting their ability to reflect the complexity and open-ended nature of real-world interactions. To close this gap, we extend an existing dataset BBQ (Parrish et al., 2022) to Open-BBQ, a comprehensive framework to evaluate the social bias of LLMs in open-ended settings by incorporating two additional question categories: fill-in-the-blank and short-answer. Since our new Open-BBQ dataset contains a lot of open-ended responses like sentences and paragraphs, we developed an evaluation process to detect biases from open-ended content by labeling sentences and paragraphs. In addition to this, we also found that existing debiasing methods, such as self-debiasing (Gallegos et al., 2024), have over-correction issues, which make the original correct answers incorrect. In order to solve this issue, we propose Composite Prompting, an In-context Learning (ICL) method combining structured examples with explicit chain-of-thought reasoning to form a unified instruction template for LLMs to explicitly identify content that needs debiasing. Experimental results show that the proposed method significantly reduces the bias for both GPT-3.5 and GPT-4o while maintaining high accuracy.

Jiayuan Lu, Rengan Xie, Xuancheng Jin et al.

For decades, Physically-Based Rendering (PBR) is the fundation of synthesizing photorealisitic images, and therefore sometimes roughly referred as Photorealistic Rendering (PRR). While PBR is indeed a mathematical simulation of light transport that guarantees physical reality, photorealism has additional reliance on the realistic digital model of geometry and appearance of the real world, leaving a barely explored gap from PBR to PRR (P2P). Consequently, the path toward photorealism faces a critical dilemma: the explicit simulation of PRR encumbered by unreachable realistic digital models for real-world existence, while implicit generation models sacrifice controllability and geometric consistency. Based on this insight, this paper presents the problem, data, and approach of mitigating P2P gap, followed by the first multi-modal generative rendering model, dubbed GeRM, to unify PBR and PRR. GeRM integrates physical attributes like G-buffers with text prompts, and progressive incremental injection to generate controllable photorealistic images, allowing users to fluidly navigate the continuum between strict physical fidelity and perceptual photorealism. Technically, we model the transition between PBR and PRR images as a distribution transfer and aim to learn a distribution transfer vector field (DTV Field) to guide this process. To define the learning objective, we first leverage a multi-agent VLM framework to construct an expert-guided pairwise P2P transfer dataset, named P2P-50K, where each paired sample in the dataset corresponds to a transfer vector in the DTV Field. Subsequently, we propose a multi-condition ControlNet to learn the DTV Field, which synthesizes PBR images and progressively transitions them into PRR images, guided by G-buffers, text prompts, and cues for enhanced regions.

Tian Xie, Ding Zhu, Jia Liu et al.

Performative prediction (PP) is an algorithmic framework for optimizing machine learning (ML) models where the model's deployment affects the distribution of the data it is trained on. Compared to traditional ML with fixed data, designing algorithms in PP converging to a stable point -- known as a stationary performative stable (SPS) solution -- is more challenging than the counterpart in conventional ML tasks due to the model-induced distribution shifts. While considerable efforts have been made to find SPS solutions using methods such as repeated gradient descent (RGD) and greedy stochastic gradient descent (SGD-GD), most prior studies assumed a strongly convex loss until a recent work established $O(1/\sqrt{T})$ convergence of SGD-GD to SPS solutions under smooth, non-convex losses. However, this latest progress is still based on the restricted bounded variance assumption in stochastic gradient estimates and yields convergence bounds with a non-vanishing error neighborhood that scales with the variance. This limitation motivates us to improve convergence rates and reduce error in stochastic optimization for PP, particularly in non-convex settings. Thus, we propose a new algorithm called stochastic performative prediction with variance reduction (SPRINT) and establish its convergence to an SPS solution at a rate of $O(1/T)$. Notably, the resulting error neighborhood is independent of the variance of the stochastic gradients. Experiments on multiple real datasets with non-convex models demonstrate that SPRINT outperforms SGD-GD in both convergence rate and stability.

Yi Feng, Xiao Wang, Tian Xie

We consider nonconvex optimization problem over simplex, and more generally, a product of simplices. We provide an algorithm, Langevin Multiplicative Weights Update (LMWU) for solving global optimization problems by adding a noise scaling with the non-Euclidean geometry in the simplex. Non-convex optimization has been extensively studied by machine learning community due to its application in various scenarios such as neural network approximation and finding Nash equilibrium. Despite recent progresses on provable guarantee of escaping and avoiding saddle point (convergence to local minima) and global convergence of Langevin gradient based method without constraints, the global optimization with constraints is less studied. We show that LMWU algorithm is provably convergent to interior global minima with a non-asymptotic convergence analysis. We verify the efficiency of the proposed algorithm in real data set from polynomial portfolio management, where optimization of a highly non-linear objective function plays a crucial role.

Xue Zheng, Tian Xie, Xuwei Tan et al.

Performative prediction is a framework that captures distribution shifts that occur during the training of machine learning models due to their deployment. As the trained model is used, data generation causes the model to evolve, leading to deviations from the original data distribution. The impact of such model-induced distribution shifts in federated learning is increasingly likely to transpire in real-life use cases. A recently proposed approach extends performative prediction to federated learning with the resulting model converging to a performative stable point, which may be far from the performative optimal point. Earlier research in centralized settings has shown that the performative optimal point can be achieved under model-induced distribution shifts, but these approaches require the performative risk to be convex and the training data to be noiseless, assumptions often violated in realistic federated learning systems. This paper overcomes all of these shortcomings and proposes Performative Robust Optimal Federated Learning, an algorithm that finds performative optimal points in federated learning from noisy and contaminated data. We present the convergence analysis under the Polyak-Lojasiewicz condition, which applies to non-convex objectives. Extensive experiments on multiple datasets demonstrate the advantage of Robust Optimal Federated Learning over the state-of-the-art.

Tian Xie, Huanfeng Shen, Menghui Jiang et al.

Land surface temperature (LST) is vital for land-atmosphere interactions and climate processes. Accurate LST retrieval remains challenging under heterogeneous land cover and extreme atmospheric conditions. Traditional split window (SW) algorithms show biases in humid environments; purely machine learning (ML) methods lack interpretability and generalize poorly with limited data. We propose a coupled mechanism model-ML (MM-ML) framework integrating physical constraints with data-driven learning for robust LST retrieval. Our approach fuses radiative transfer modeling with data components, uses MODTRAN simulations with global atmospheric profiles, and employs physics-constrained optimization. Validation against 4,450 observations from 29 global sites shows MM-ML achieves MAE=1.84K, RMSE=2.55K, and R-squared=0.966, outperforming conventional methods. Under extreme conditions, MM-ML reduces errors by over 50%. Sensitivity analysis indicates LST estimates are most sensitive to sensor radiance, then water vapor, and less to emissivity, with MM-ML showing superior stability. These results demonstrate the effectiveness of our coupled modeling strategy for retrieving geophysical parameters. The MM-ML framework combines physical interpretability with nonlinear modeling capacity, enabling reliable LST retrieval in complex environments and supporting climate monitoring and ecosystem studies.

Tian Xie, Menghui Jiang, Huanfeng Shen et al.

Land surface temperature (LST) retrieval from remote sensing data is pivotal for analyzing climate processes and surface energy budgets. However, LST retrieval is an ill-posed inverse problem, which becomes particularly severe when only a single band is available. In this paper, we propose a deeply coupled framework integrating mechanistic modeling and machine learning to enhance the accuracy and generalizability of single-channel LST retrieval. Training samples are generated using a physically-based radiative transfer model and a global collection of 5810 atmospheric profiles. A physics-informed machine learning framework is proposed to systematically incorporate the first principles from classical physical inversion models into the learning workflow, with optimization constrained by radiative transfer equations. Global validation demonstrated a 30% reduction in root-mean-square error versus standalone methods. Under extreme humidity, the mean absolute error decreased from 4.87 K to 2.29 K (53% improvement). Continental-scale tests across five continents confirmed the superior generalizability of this model.

Tian Xie, Tongxin Yin, Vaishakh Keshava et al. · cmu

While large language models (LLMs) already play significant roles in society, research has shown that LLMs still generate content including social bias against certain sensitive groups. While existing benchmarks have effectively identified social biases in LLMs, a critical gap remains in our understanding of the underlying reasoning that leads to these biased outputs. This paper goes one step further to evaluate the causal reasoning process of LLMs when they answer questions eliciting social biases. We first propose a novel conceptual framework to classify the causal reasoning produced by LLMs. Next, we use LLMs to synthesize $1788$ questions covering $8$ sensitive attributes and manually validate them. The questions can test different kinds of causal reasoning by letting LLMs disclose their reasoning process with causal graphs. We then test 4 state-of-the-art LLMs. All models answer the majority of questions with biased causal reasoning, resulting in a total of $4135$ biased causal graphs. Meanwhile, we discover $3$ strategies for LLMs to avoid biased causal reasoning by analyzing the "bias-free" cases. Finally, we reveal that LLMs are also prone to "mistaken-biased" causal reasoning, where they first confuse correlation with causality to infer specific sensitive group names and then incorporate biased causal reasoning.

Zhiqun Zuo, Tian Xie, Xuwei Tan et al.

As machine learning (ML) algorithms are used in applications that involve humans, concerns have arisen that these algorithms may be biased against certain social groups. \textit{Counterfactual fairness} (CF) is a fairness notion proposed in Kusner et al. (2017) that measures the unfairness of ML predictions; it requires that the prediction perceived by an individual in the real world has the same marginal distribution as it would be in a counterfactual world, in which the individual belongs to a different group. Although CF ensures fair ML predictions, it fails to consider the downstream effects of ML predictions on individuals. Since humans are strategic and often adapt their behaviors in response to the ML system, predictions that satisfy CF may not lead to a fair future outcome for the individuals. In this paper, we introduce \textit{lookahead counterfactual fairness} (LCF), a fairness notion accounting for the downstream effects of ML models which requires the individual \textit{future status} to be counterfactually fair. We theoretically identify conditions under which LCF can be satisfied and propose an algorithm based on the theorems. We also extend the concept to path-dependent fairness. Experiments on both synthetic and real data validate the proposed method.

Kun Jin, Tian Xie, Yang Liu et al.

In many real-world applications of machine learning such as recommendations, hiring, and lending, deployed models influence the data they are trained on, leading to feedback loops between predictions and data distribution. The performative prediction (PP) framework captures this phenomenon by modeling the data distribution as a function of the deployed model. While prior work has focused on finding performative stable (PS) solutions for robustness, their societal impacts, particularly regarding fairness, remain underexplored. We show that PS solutions can lead to severe polarization and prediction performance disparities, and that conventional fairness interventions in previous works often fail under model-dependent distribution shifts due to failing the PS criteria. To address these challenges in PP, we introduce novel fairness mechanisms that provably ensure both stability and fairness, validated by theoretical analysis and empirical results.

Tian Xie

Atrial fibrillation (AF) is a common cardiac arrhythmia characterized by rapid and irregular contractions of the atria. It significantly elevates the risk of strokes due to slowed blood flow in the atria, especially in the left atrial appendage, which is prone to blood clot formation. Such clots can migrate into cerebral arteries, leading to ischemic stroke. To assess whether AF patients should be prescribed anticoagulants, doctors often use the CHA2DS2-VASc scoring system. However, anticoagulant use must be approached with caution as it can impact clotting functions. This study introduces a machine learning algorithm that predicts whether patients with AF should be recommended anticoagulant therapy using 12-lead ECG data. In this model, we use STOME to enhance time-series data and then process it through a Convolutional Neural Network (CNN). By incorporating a path development layer, the model achieves a specificity of 30.6% under the condition of an NPV of 1. In contrast, LSTM algorithms without path development yield a specificity of only 2.7% under the same NPV condition.

Tian Xie, Xiang Fu, Octavian-Eugen Ganea et al.

Generating the periodic structure of stable materials is a long-standing challenge for the material design community. This task is difficult because stable materials only exist in a low-dimensional subspace of all possible periodic arrangements of atoms: 1) the coordinates must lie in the local energy minimum defined by quantum mechanics, and 2) global stability also requires the structure to follow the complex, yet specific bonding preferences between different atom types. Existing methods fail to incorporate these factors and often lack proper invariances. We propose a Crystal Diffusion Variational Autoencoder (CDVAE) that captures the physical inductive bias of material stability. By learning from the data distribution of stable materials, the decoder generates materials in a diffusion process that moves atomic coordinates towards a lower energy state and updates atom types to satisfy bonding preferences between neighbors. Our model also explicitly encodes interactions across periodic boundaries and respects permutation, translation, rotation, and periodic invariances. We significantly outperform past methods in three tasks: 1) reconstructing the input structure, 2) generating valid, diverse, and realistic materials, and 3) generating materials that optimize a specific property. We also provide several standard datasets and evaluation metrics for the broader machine learning community.

Tian Xie, Arthur France-Lanord, Yanming Wang et al.

Polymer electrolytes are promising candidates for the next generation lithium-ion battery technology. Large scale screening of polymer electrolytes is hindered by the significant cost of molecular dynamics (MD) simulation in amorphous systems: the amorphous structure of polymers requires multiple, repeated sampling to reduce noise and the slow relaxation requires long simulation time for convergence. Here, we accelerate the screening with a multi-task graph neural network that learns from a large amount of noisy, unconverged, short MD data and a small number of converged, long MD data. We achieve accurate predictions of 4 different converged properties and screen a space of 6247 polymers that is orders of magnitude larger than previous computational studies. Further, we extract several design principles for polymer electrolytes and provide an open dataset for the community. Our approach could be applicable to a broad class of material discovery problems that involve the simulation of complex, amorphous materials.

Yafei Xu, Tian Xie, Yu Zhang

Campaign is a frequently employed instrument in lifting up the GMV (Gross Merchandise Volume) of retailer in traditional marketing. As its counterpart in online context, digital-marketing-campaign (DMC) has being trending in recent years with the rapid development of the e-commerce. However, how to empower massive sellers on the online retailing platform the capacity of applying combined multiple digital marketing campaigns to boost their shops' revenue, is still a novel topic. In this work, a comprehensive solution of generating optimized combined multiple DMCs is presented. Firstly, a potential personalized DMC pool is generated for every retailer by a newly proposed neural network model, i.e. the DMCNet (Digital-Marketing-Campaign Net). Secondly, based on the sub-modular optimization theory and the DMC pool by DMCNet, the generated combined multiple DMCs are ranked with respect to their revenue generation strength then the top three ranked campaigns are returned to the sellers' back-end management system, so that retailers can set combined multiple DMCs for their online shops just in one-shot. Real online A/B-test shows that with the integrated solution, sellers of the online retailing platform increase their shops' GMVs with approximately 6$\%$.