A major challenge in materials science is the determination of the structure of nanometer sized objects. Here we present a novel approach that uses a generative machine learning model based on a Diffusion model that is trained on 45,229 known structures. The model factors both the measured diffraction pattern as well as relevant statistical priors on the unit cell of atomic cluster structures. Conditioned only on the chemical formula and the information-scarce finite-size broadened powder diffraction pattern, we find that our model, PXRDnet, can successfully solve simulated nanocrystals as small as 10 angstroms across 200 materials of varying symmetry and complexity, including structures from all seven crystal systems. We show that our model can determine structural solutions with up to $81.5\%$ accuracy, as measured by structural correlation. Furthermore, PXRDnet is capable of solving structures from noisy diffraction patterns gathered in real-world experiments. We suggest that data driven approaches, bootstrapped from theoretical simulation, will ultimately provide a path towards determining the structure of previously unsolved nano-materials.

We introduce a new framework for molecular graph generation with 3D molecular generative models. Our Synthetic Coordinate Embedding (SyCo) framework maps molecular graphs to Euclidean point clouds via synthetic conformer coordinates and learns the inverse map using an E(n)-Equivariant Graph Neural Network (EGNN). The induced point cloud-structured latent space is well-suited to apply existing 3D molecular generative models. This approach simplifies the graph generation problem - without relying on molecular fragments nor autoregressive decoding - into a point cloud generation problem followed by node and edge classification tasks. Further, we propose a novel similarity-constrained optimization scheme for 3D diffusion models based on inpainting and guidance. As a concrete implementation of our framework, we develop EDM-SyCo based on the E(3) Equivariant Diffusion Model (EDM). EDM-SyCo achieves state-of-the-art performance in distribution learning of molecular graphs, outperforming the best non-autoregressive methods by more than 30% on ZINC250K and 16% on the large-scale GuacaMol dataset while improving conditional generation by up to 3.9 times.

Recent advances in large language models (LLMs) have unlocked novel opportunities for machine learning applications in the financial domain. These models have demonstrated remarkable capabilities in understanding context, processing vast amounts of data, and generating human-preferred contents. In this survey, we explore the application of LLMs on various financial tasks, focusing on their potential to transform traditional practices and drive innovation. We provide a discussion of the progress and advantages of LLMs in financial contexts, analyzing their advanced technologies as well as prospective capabilities in contextual understanding, transfer learning flexibility, complex emotion detection, etc. We then highlight this survey for categorizing the existing literature into key application areas, including linguistic tasks, sentiment analysis, financial time series, financial reasoning, agent-based modeling, and other applications. For each application area, we delve into specific methodologies, such as textual analysis, knowledge-based analysis, forecasting, data augmentation, planning, decision support, and simulations. Furthermore, a comprehensive collection of datasets, model assets, and useful codes associated with mainstream applications are presented as resources for the researchers and practitioners. Finally, we outline the challenges and opportunities for future research, particularly emphasizing a number of distinctive aspects in this field. We hope our work can help facilitate the adoption and further development of LLMs in the financial sector.

Federated learning (FL) enables multiple parties to collaboratively fine-tune an large language model (LLM) without the need of direct data sharing. Ideally, by training on decentralized data that is aligned with human preferences and safety principles, federated instruction tuning can result in an LLM that could behave in a helpful and safe manner. In this paper, we for the first time reveal the vulnerability of safety alignment in FedIT by proposing a simple, stealthy, yet effective safety attack method. Specifically, the malicious clients could automatically generate attack data without involving manual efforts and attack the FedIT system by training their local LLMs on such attack data. Unfortunately, this proposed safety attack not only can compromise the safety alignment of LLM trained via FedIT, but also can not be effectively defended against by many existing FL defense methods. Targeting this, we further propose a post-hoc defense method, which could rely on a fully automated pipeline: generation of defense data and further fine-tuning of the LLM. Extensive experiments show that our safety attack method can significantly compromise the LLM's safety alignment (e.g., reduce safety rate by 70\%), which can not be effectively defended by existing defense methods (at most 4\% absolute improvement), while our safety defense method can significantly enhance the attacked LLM's safety alignment (at most 69\% absolute improvement).

Deep Learning is often depicted as a trio of data-architecture-loss. Yet, recent Self Supervised Learning (SSL) solutions have introduced numerous additional design choices, e.g., a projector network, positive views, or teacher-student networks. These additions pose two challenges. First, they limit the impact of theoretical studies that often fail to incorporate all those intertwined designs. Second, they slow-down the deployment of SSL methods to new domains as numerous hyper-parameters need to be carefully tuned. In this study, we bring forward the surprising observation that--at least for pretraining datasets of up to a few hundred thousands samples--the additional designs introduced by SSL do not contribute to the quality of the learned representations. That finding not only provides legitimacy to existing theoretical studies, but also simplifies the practitioner's path to SSL deployment in numerous small and medium scale settings. Our finding answers a long-lasting question: the often-experienced sensitivity to training settings and hyper-parameters encountered in SSL come from their design, rather than the absence of supervised guidance.

We consider a dynamic mechanism design problem where an auctioneer sells an indivisible good to two groups of buyers in every round, for a total of $T$ rounds. The auctioneer aims to maximize their discounted overall revenue while adhering to a fairness constraint that guarantees a minimum average allocation for each group. We begin by studying the static case ($T=1$) and establish that the optimal mechanism involves two types of subsidization: one that increases the overall probability of allocation to all buyers, and another that favors the group which otherwise has a lower probability of winning the item. We then extend our results to the dynamic case by characterizing a set of recursive functions that determine the optimal allocation and payments in each round. Notably, our results establish that in the dynamic case, the seller, on the one hand, commits to a participation reward to incentivize truth-telling, and on the other hand, charges an entry fee for every round. Moreover, the optimal allocation once more involves subsidization in favor of one group, where the extent of subsidization depends on the difference in future utilities for both the seller and buyers when allocating the item to one group versus the other. Finally, we present an approximation scheme to solve the recursive equations and determine an approximately optimal and fair allocation efficiently.

Large language models (LLMs) often struggle to provide up-to-date information due to their one-time training and the constantly evolving nature of the world. To keep LLMs current, existing approaches typically involve continued pre-training on new documents. However, they frequently face difficulties in extracting stored knowledge. Motivated by the remarkable success of the Feynman Technique in efficient human learning, we introduce Self-Tuning, a learning framework aimed at improving an LLM's ability to effectively acquire new knowledge from raw documents through self-teaching. Specifically, we develop a Self-Teaching strategy that augments the documents with a set of knowledge-intensive tasks created in a self-supervised manner, focusing on three crucial aspects: memorization, comprehension, and self-reflection. In addition, we introduce three Wiki-Newpages-2023-QA datasets to facilitate an in-depth analysis of an LLM's knowledge acquisition ability concerning memorization, extraction, and reasoning. Extensive experimental results on Llama2 family models reveal that Self-Tuning consistently exhibits superior performance across all knowledge acquisition tasks and excels in preserving previous knowledge.

We present NewsQs (news-cues), a dataset that provides question-answer pairs for multiple news documents. To create NewsQs, we augment a traditional multi-document summarization dataset with questions automatically generated by a T5-Large model fine-tuned on FAQ-style news articles from the News On the Web corpus. We show that fine-tuning a model with control codes produces questions that are judged acceptable more often than the same model without them as measured through human evaluation. We use a QNLI model with high correlation with human annotations to filter our data. We release our final dataset of high-quality questions, answers, and document clusters as a resource for future work in query-based multi-document summarization.

Previous studies on framing have relied on manual analysis or fine-tuning models with limited annotated datasets. However, pre-trained models, with their diverse training backgrounds, offer a promising alternative. This paper presents a comprehensive analysis of GPT-4, GPT-3.5 Turbo, and FLAN-T5 models in detecting framing in news headlines. We evaluated these models in various scenarios: zero-shot, few-shot with in-domain examples, cross-domain examples, and settings where models explain their predictions. Our results show that explainable predictions lead to more reliable outcomes. GPT-4 performed exceptionally well in few-shot settings but often misinterpreted emotional language as framing, highlighting a significant challenge. Additionally, the results suggest that consistent predictions across multiple models could help identify potential annotation inaccuracies in datasets. Finally, we propose a new small dataset for real-world evaluation on headlines from a diverse set of topics.

Group of Seven (G7) leaders agreed Friday on establishing a common code of conduct for organizations engaging with artificial intelligence (AI), while striking deals on a string of joint initiatives to support the development of clean energy resources in Africa and boost the resilience of global food supply chains. In a joint communique, the bloc also agreed to build a common framework to combat illegal migration, with the aim of cracking down on human trafficking while bolstering the investigation capabilities of authorities on the African continent. In line with the agenda set by Italian Prime Minister Giorgia Meloni, the group reiterated the need to build equal partnerships with developing and emerging countries across the so-called Global South.