相关论文: Atom2Vec: learning atoms for materials discovery

Many-body physics of electron-electron correlations plays a central role in condensed mater physics, it governs a wide range of phenomena, stretching from superconductivity to magnetism, and is behind numerous technological applications. To…

Effective human-AI collaboration hinges on the ability to dynamically integrate the complementary strengths of human experts and AI models across diverse decision contexts. Context-aware weighted combination of human and AI outputs is a…

In this thesis, we develop various techniques for working with sets in machine learning. Each input or output is not an image or a sequence, but a set: an unordered collection of multiple objects, each object described by a feature vector.…

Machine learning (ML) approaches enable large-scale atomistic simulations with near-quantum-mechanical accuracy. With the growing availability of these methods there arises a need for careful validation, particularly for physically agnostic…

Machine Learning (ML) is the branch of computer science that studies computer algorithms that can learn from data. It is mainly divided into supervised learning, where the computer is presented with examples of entries, and the goal is to…

Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large language models (LLMs) have demonstrated research capabilities, scaling monolithic agents to manage the rigor and…

Accurate prediction of physical properties is critical for discovering and designing novel materials. Machine learning technologies have attracted significant attention in the materials science community for their potential for large-scale…

The prediction of absorption, distribution, metabolism, excretion, and toxicity (ADMET) of small molecules from their molecular structure is a central problem in medicinal chemistry with great practical importance in drug discovery.…

The landscape of condensed matter physics is facing an unprecedented data surge driven by high-throughput ab initio workflows and rapidly expanding experimental datasets. Traditional first-principles methods such as Density Functional…

Representing words by vectors, or embeddings, enables computational reasoning and is foundational to automating natural language tasks. For example, if word embeddings of similar words contain similar values, word similarity can be readily…

Embedding molecular symmetries into machine-learning models is key for efficient learning of chemico-physical scalar properties, but little evidence on how to extend the same strategy to tensorial quantities exists. Here we formulate a…

Internal world models (WMs) enable agents to understand the world's state and predict transitions, serving as the basis for advanced deliberative reasoning. Recent large Vision-Language Models (VLMs), such as OpenAI o3, GPT-4o and Gemini,…

We review the main applications of machine learning models that are not fully supervised in particle physics, i.e., clustering, anomaly detection, detector simulation, and unfolding. Unsupervised methods are ideal for anomaly detection…

Vector representation of sentences is important for many text processing tasks that involve clustering, classifying, or ranking sentences. Recently, distributed representation of sentences learned by neural models from unlabeled data has…

Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…

In recent years, machine learning (ML) has gained significant popularity in the field of chemical informatics and electronic structure theory. These techniques often require researchers to engineer abstract "features" that encode chemical…

Electronic density of states (DOS) plays a crucial role in determining and understanding materials properties. We investigate the machine learnability of additive atomic contributions to electronic DOS, focusing on atom-projected DOS rather…

Machine-learning tasks frequently involve problems of manipulating and classifying large numbers of vectors in high-dimensional spaces. Classical algorithms for solving such problems typically take time polynomial in the number of vectors…

Artificial intelligence (AI) is increasingly used for the inverse design of materials, such as crystals and molecules. Existing AI research on molecules has integrated chemical structures of molecules with textual knowledge to adapt to…

Equilibrium structures determine material properties and biochemical functions. We propose to machine learn phase-space averages, conventionally obtained by {\em ab initio} or force-field based molecular dynamics (MD) or Monte Carlo…