相关论文: Learning to Rank for Selected Configuration Intera…

We introduce SIRI, Scaling Iterative Reinforcement Learning with Interleaved Compression, a simple yet effective RL approach for Large Reasoning Models (LRMs) that enables more efficient and accurate reasoning. Existing studies have…

Drug-target interaction (DTI) prediction plays a very important role in drug development and drug discovery. Biochemical experiments or \textit{in vitro} methods are very expensive, laborious and time-consuming. Therefore, \textit{in…

In the last years decision-focused learning framework, also known as predict-and-optimize, have received increasing attention. In this setting, the predictions of a machine learning model are used as estimated cost coefficients in the…

In a previous paper we proposed a Projected Configuration Interaction method that uses sets of axially deformed single particle states to build up the many body basis. We show that the choice of the basis set is essential for the efficiency…

When dealing with real-world optimization problems, decision-makers usually face high levels of uncertainty associated with partial information, unknown parameters, or complex relationships between these and the problem decision variables.…

Click-through rate (CTR) prediction is a critical task in recommendation systems, serving as the ultimate filtering step to sort items for a user. Most recent cutting-edge methods primarily focus on investigating complex implicit and…

Learning to rank (LTR) plays a crucial role in various Information Retrieval (IR) tasks. Although supervised LTR methods based on fine-grained relevance labels (e.g., document-level annotations) have achieved significant success, their…

The structure of proteins is the basis for studying protein function and drug design. The emergence of AlphaFold 2 has greatly promoted the prediction of protein 3D structures, and it is of great significance to give an overall and accurate…

Reservoir computing (RC) is a state-of-the-art machine learning method that makes use of the power of dynamical systems (the reservoir) for real-time inference. When using biological complex systems as reservoir substrates, it serves as a…

Model merging has shown that multitask models can be created by directly combining the parameters of different models that are each specialized on tasks of interest. However, models trained independently on distinct tasks often exhibit…

Measurements acquired from distributed physical systems are often sparse and noisy. Therefore, signal processing and system identification tools are required to mitigate noise effects and reconstruct unobserved dynamics from limited sensor…

Large Language Models (LLMs) have emerged as a promising paradigm for next-generation recommender systems, offering strong semantic understanding and natural-language reasoning abilities. Despite recent progress, current LLM-based…

In order for the predicted interactions to be directly adopted by biologists, the ma- chine learning predictions have to be of high precision, regardless of recall. This aspect cannot be evaluated or numerically represented well by…

Determining the appropriate rank in Non-negative Matrix Factorization (NMF) is a critical challenge that often requires extensive parameter tuning and domain-specific knowledge. Traditional methods for rank determination focus on…

Retrieval-Augmented Generation (RAG) addresses large language model (LLM) hallucinations by grounding responses in external knowledge, but its effectiveness is compromised by poor-quality retrieved contexts containing irrelevant or noisy…

The recently developed Doubles Connected Moments (DCM) expansion offers a tractable approach for computing correlation energy, exhibiting an noniterative O(N^6) scaling with system size N. Benchmark calculations on a set of molecules…

In recent years, machine learning techniques have been explored to support, enhance or augment wireless systems especially at the physical layer of the protocol stack. Traditional ML based approach or optimization is often not suitable due…

An implementation of stochastic resolution of identity (sRI) approximation to CC2 oscillator strengths as well as ground state analytical gradients is presented. The essential 4-index electron repulsion integrals (ERIs) are contracted with…

The prediction of protein interactions (CPIs) is crucial for the in-silico screening step in drug discovery. Recently, many end-to-end representation learning methods using deep neural networks have achieved significantly better performance…

The Configuration Interaction (CI) method is applied to the calculation of the structures of a number of positron binding systems, including e+Be, e+Mg, e+Ca and e+Sr. These calculations were carried out in orbital spaces containing about…