Artificial intelligence has demonstrated immense potential in scientific research. Within molecular science, it is revolutionizing the traditional computer-aided paradigm, ushering in a new era of deep learning. With recent progress in multimodal learning and natural language processing, an emerging trend has targeted at building multimodal frameworks to jointly model molecules with textual domain knowledge. In this paper, we present the first systematic survey on multimodal frameworks for molecules research. Specifically,we begin with the development of molecular deep learning and point out the necessity to involve textual modality. Next, we focus on recent advances in text-molecule alignment methods, categorizing current models into two groups based on their architectures and listing relevant pre-training tasks. Furthermore, we delves into the utilization of large language models and prompting techniques for molecular tasks and present significant applications in drug discovery. Finally, we discuss the limitations in this field and highlight several promising directions for future research.

One way to avoid global smoothness of f is to use local Lipschitz continuity of the gradient ("local smoothness"). Local We develop new sub-optimality bounds for gradient smoothness uses different Lipschitz constants for different descent (GD) that depend on the conditioning neighbourhoods, thus avoiding global assumptions and obtaining of the objective along the path of optimization, improved rates. However, such analyses typically require rather than on global, worst-case constants. Key the iterates to be bounded, in which case local smoothness to our proofs is directional smoothness, a measure reduces to L-smoothness over a compact set (Malitsky of gradient variation that we use to develop upperbounds & Mishchenko, 2020). Boundedness can be enforced in a on the objective. Minimizing these upperbounds variety of ways: Zhang & Hong (2020) break optimization requires solving implicit equations to obtain into stages, Patel & Berahas (2022) develop a stopping-time a sequence of strongly adapted step-sizes; framework, and Lu & Mei (2023) use line-search and a modified we show that these equations are straightforward update. These approaches either modify the underlying to solve for convex quadratics and lead to new optimization algorithm, require local smoothness oracles guarantees for two classical step-sizes. For general (Park et al., 2021), or rely on highly complex arguments.

We develop provably safe and convergent reinforcement learning (RL) algorithms for control of nonlinear dynamical systems, bridging the gap between the hard safety guarantees of control theory and the convergence guarantees of RL theory. Recent advances at the intersection of control and RL follow a two-stage, safety filter approach to enforcing hard safety constraints: model-free RL is used to learn a potentially unsafe controller, whose actions are projected onto safe sets prescribed, for example, by a control barrier function. Though safe, such approaches lose any convergence guarantees enjoyed by the underlying RL methods. In this paper, we develop a single-stage, sampling-based approach to hard constraint satisfaction that learns RL controllers enjoying classical convergence guarantees while satisfying hard safety constraints throughout training and deployment. We validate the efficacy of our approach in simulation, including safe control of a quadcopter in a challenging obstacle avoidance problem, and demonstrate that it outperforms existing benchmarks.

The recent surge in research focused on generating synthetic data from large language models (LLMs), especially for scenarios with limited data availability, marks a notable shift in Generative Artificial Intelligence (AI). Their ability to perform comparably to real-world data positions this approach as a compelling solution to low-resource challenges. This paper delves into advanced technologies that leverage these gigantic LLMs for the generation of task-specific training data. We outline methodologies, evaluation techniques, and practical applications, discuss the current limitations, and suggest potential pathways for future research.

Advanced language-processing and machine-learning techniques promise massive efficiency improvements in the previously widely manual field of patent and technical knowledge management. This field presents large-scale and complex data with very precise contents and language representation of those contents. Particularly, patent texts can differ from mundane texts in various aspects, which entails significant opportunities and challenges. This paper presents a systematic overview of patent-related tasks and popular methodologies with a special focus on evolving and promising techniques. Language processing and particularly large language models as well as the recent boost of general generative methods promise to become game changers in the patent field. The patent literature and the fact-based argumentative procedures around patents appear almost as an ideal use case. However, patents entail a number of difficulties with which existing models struggle. The paper introduces fundamental aspects of patents and patent-related data that affect technology that wants to explore or manage them. It further reviews existing methods and approaches and points out how important reliable and unbiased evaluation metrics become. Although research has made substantial progress on certain tasks, the performance across many others remains suboptimal, sometimes because of either the special nature of patents and their language or inconsistencies between legal terms and the everyday meaning of terms. Moreover, yet few methods have demonstrated the ability to produce satisfactory text for specific sections of patents. By pointing out key developments, opportunities, and gaps, we aim to encourage further research and accelerate the advancement of this field.

Optimizing the performance of many objectives (instantiated by tasks or clients) jointly with a few Pareto stationary solutions (models) is critical in machine learning. However, previous multi-objective optimization methods often focus on a few number of objectives and cannot scale to many objectives that outnumber the solutions, leading to either subpar performance or ignored objectives. We introduce Many-objective multi-solution Transport (MosT), a framework that finds multiple diverse solutions in the Pareto front of many objectives. Our insight is to seek multiple solutions, each performing as a domain expert and focusing on a specific subset of objectives while collectively covering all of them. MosT formulates the problem as a bi-level optimization of weighted objectives for each solution, where the weights are defined by an optimal transport between the objectives and solutions. Our algorithm ensures convergence to Pareto stationary solutions for complementary subsets of objectives. On a range of applications in federated learning, multi-task learning, and mixture-of-prompt learning for LLMs, MosT distinctly outperforms strong baselines, delivering high-quality, diverse solutions that profile the entire Pareto frontier, thus ensuring balanced trade-offs across many objectives.

The advancement of Parkinson's Disease (PD) diagnosis through speech analysis is hindered by a notable lack of publicly available, diverse language datasets, limiting the reproducibility and further exploration of existing research. In response to this gap, we introduce a comprehensive corpus from 108 native Castilian Spanish speakers, comprising 55 healthy controls and 53 individuals diagnosed with PD, all of whom were under pharmacological treatment and recorded in their medication-optimized state. This unique dataset features a wide array of speech tasks, including sustained phonation of the five Spanish vowels, diadochokinetic tests, 16 listen-and-repeat utterances, and free monologues. The dataset emphasizes accuracy and reliability through specialist manual transcriptions of the listen-and-repeat tasks and utilizes Whisper for automated monologue transcriptions, making it the most complete public corpus of Parkinsonian speech, and the first in Castillian Spanish. NeuroVoz is composed by 2,903 audio recordings averaging $26.88 \pm 3.35$ recordings per participant, offering a substantial resource for the scientific exploration of PD's impact on speech. This dataset has already underpinned several studies, achieving a benchmark accuracy of 89% in PD speech pattern identification, indicating marked speech alterations attributable to PD. Despite these advances, the broader challenge of conducting a language-agnostic, cross-corpora analysis of Parkinsonian speech patterns remains an open area for future research. This contribution not only fills a critical void in PD speech analysis resources but also sets a new standard for the global research community in leveraging speech as a diagnostic tool for neurodegenerative diseases.

We study the limits and capability of public-data assisted differentially private (PA-DP) algorithms. Specifically, we focus on the problem of stochastic convex optimization (SCO) with either labeled or unlabeled public data. For complete/labeled public data, we show that any $(\epsilon,\delta)$-PA-DP has excess risk $\tilde{\Omega}\big(\min\big\{\frac{1}{\sqrt{n_{\text{pub}}}},\frac{1}{\sqrt{n}}+\frac{\sqrt{d}}{n\epsilon} \big\} \big)$, where $d$ is the dimension, ${n_{\text{pub}}}$ is the number of public samples, ${n_{\text{priv}}}$ is the number of private samples, and $n={n_{\text{pub}}}+{n_{\text{priv}}}$. These lower bounds are established via our new lower bounds for PA-DP mean estimation, which are of a similar form. Up to constant factors, these lower bounds show that the simple strategy of either treating all data as private or discarding the private data, is optimal. We also study PA-DP supervised learning with \textit{unlabeled} public samples. In contrast to our previous result, we here show novel methods for leveraging public data in private supervised learning. For generalized linear models (GLM) with unlabeled public data, we show an efficient algorithm which, given $\tilde{O}({n_{\text{priv}}}\epsilon)$ unlabeled public samples, achieves the dimension independent rate $\tilde{O}\big(\frac{1}{\sqrt{{n_{\text{priv}}}}} + \frac{1}{\sqrt{{n_{\text{priv}}}\epsilon}}\big)$. We develop new lower bounds for this setting which shows that this rate cannot be improved with more public samples, and any fewer public samples leads to a worse rate. Finally, we provide extensions of this result to general hypothesis classes with finite fat-shattering dimension with applications to neural networks and non-Euclidean geometries.

This may cause overfitting and estimation issues when including such covariates in a predictive model. In current literature, a hierarchical covariate is often incorporated via nested random effects. However, this does not facilitate the assumption of classes having the same effect on the response variable. In this paper, we propose a methodology to obtain a reduced representation of a hierarchical categorical variable. We show how entity embedding can be applied in a hierarchical setting. Subsequently, we propose a top-down clustering algorithm which leverages the information encoded in the embeddings to reduce both the within-level dimensionality as well as the overall granularity of the hierarchical categorical variable. In simulation experiments, we show that our methodology can effectively approximate the true underlying structure of a hierarchical covariate in terms of the effect on a response variable, and find that incorporating the reduced hierarchy improves model fit. We apply our methodology on a real dataset and find that the reduced hierarchy is an improvement over the original hierarchical structure and reduced structures proposed in the literature. MSC classification: 62H30, 68T07 Keywords: hierarchical categorical variable, entity embedding, clustering, predictive modelling, machine learning Data and code availability statement: Data and code are available on https://github.

Daniela Rus, director of MIT’s Computer Science and Artificial Intelligence Lab (CSAIL), isn’t worried that robots will take over the world. Instead, she envisions robots and humans teaming up and achieving things that neither could do alone. In this excerpt from her new book, The Heart and the Chip: Our Bright Future with Robots, she explores how they can extend the reach of human capabilities.