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.
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.
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.
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.
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.