16 accepted papers
Accurately predicting experimentally-realizable $3\textrm{D}$ molecular crystal structures from their $2\textrm{D}$ chemical graphs is a long-standing open challenge in computational chemistry called $\textit{crystal structure prediction}$ (CSP). Efficiently solving this problem has implications ran…
Biomolecular interactions play a critical role in biological processes. While recent breakthroughs like AlphaFold 3 have enabled accurate modeling of biomolecular complex structures, predicting binding affinity remains challenging mainly due to limited high-quality data. Recent methods are often spe…
Material discovery is a critical research area with profound implications for various industries. In this work, we introduce MatExpert, a novel framework that leverages Large Language Models (LLMs) and contrastive learning to accelerate the discovery and design of new solid-state materials. Inspired…
Molecular structure elucidation is a fundamental step in understanding chemical phenomena, with applications in identifying molecules in natural products, lab syntheses, forensic samples, and the interstellar medium. We consider the task of predicting a molecule's all-atom 3D structure given only it…
Generating novel crystalline materials has potential to lead to advancements in fields such as electronics, energy storage, and catalysis. The defining characteristic of crystals is their symmetry, which plays a central role in determining their physical properties. However, existing crystal generat…
The emergence of specialized large language models (LLMs) has shown promise in addressing complex tasks in materials science. Many LLMs, however, often struggle with the distinct complexities of materials science tasks, such as computational challenges, and rely heavily on outdated implicit knowledg…
Reinforcement learning (RL) over text representations can be effective for finding high-value policies that can search over graphs. However, RL requires careful structuring of the search space and algorithm design to be effective in this challenge. Through extensive experiments, we explore how diffe…
Augmenting pretrained language models with retrievers has shown promise in effectively solving common NLP problems, such as language modeling and question answering. In this paper, we evaluate the strengths and weaknesses of popular retriever-augmented language models, namely kNN-LM, REALM, DPR + Fi…
Applications of machine learning techniques for materials modeling typically involve functions that are known to be equivariant or invariant to specific symmetries. While graph neural networks (GNNs) have proven successful in such applications, conventional GNN approaches that enforce symmetries via…
We propose an instruction-based process for trustworthy data curation in materials science (MatSci-Instruct), which we then apply to finetune a LLaMa-based language model targeted for materials science (HoneyBee). MatSci-Instruct helps alleviate the scarcity of relevant, high-quality materials scien…
We present MatSci-NLP, a natural language benchmark for evaluating the performance of natural language processing (NLP) models on materials science text. We construct the benchmark from publicly available materials science text data to encompass seven different NLP tasks, including conventional NLP…
We study the problem of generating *diverse* candidates in the context of Multi-Objective Optimization. In many applications of machine learning such as drug discovery and material design, the goal is to generate candidates which simultaneously optimize a set of potentially conflicting objectives. M…
Current protein language models (PLMs) learn protein representations mainly based on their sequences, thereby well capturing co-evolutionary information, but they are unable to explicitly acquire protein functions, which is the end goal of protein representation learning. Fortunately, for many prote…
For deep neural network accelerators, memory movement is both energetically expensive and can bound computation. Therefore, optimal mapping of tensors to memory hierarchies is critical to performance. The growing complexity of neural networks calls for automated memory mapping instead of manual heur…
Many cooperative multiagent reinforcement learning environments provide agents with a sparse team-based reward, as well as a dense agent-specific reward that incentivizes learning basic skills. Training policies solely on the team-based reward is often difficult due to its sparsity. Also, relying so…
Deep reinforcement learning algorithms have been successfully applied to a range of challenging control tasks. However, these methods typically struggle with achieving effective exploration and are extremely sensitive to the choice of hyperparameters. One reason is that most approaches use a noisy v…