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How generative AI and physics can help design new antibiotics

AIHub

By 2050, scientists estimate that antibiotic-resistant infections will be associated with more than eight million deaths around the world every year. These are bacterial infections that resist traditional antibiotics like penicillin. They can develop when you eat contaminated food, have an open wound or undergo surgery. E. coli is a good example, as several strains have become highly resistant to conventional antibiotics . They can also arrive as secondary infections, like pneumonia after a virus .


Tree of Preferences for Diversified Recommendation

Neural Information Processing Systems

Diversified recommendation has attracted increasing attention from both researchers and practitioners, which can effectively address the homogeneity of recommended items. Existing approaches predominantly aim to infer the diversity of user preferences from observed user feedback. Nonetheless, due to inherent data biases, the observed data may not fully reflect user interests, where underexplored preferences can be overwhelmed or remain unmanifested. Failing to capture these preferences can lead to suboptimal diversity in recommendations. To fill this gap, this work aims to study diversified recommendation from a data-bias perspective.


Fading to Grow: Growing Preference Ratios via Preference Fading Discrete Diffusion for Recommendation

Neural Information Processing Systems

Recommenders aim to rank items from a discrete item corpus in line with user interests, yet suffer from extremely sparse user preference data. Recent advances in diffusion models have inspired diffusion-based recommenders, which alleviate sparsity by injecting noise during a forward process to prevent the collapse of perturbed preference distributions. However, current diffusion-based recommenders predominantly rely on continuous Gaussian noise, which is intrinsically mismatched with the discrete nature of user preference data in recommendation. In this paper, building upon recent advances in discrete diffusion, we propose PreferGrow, a discrete diffusion-based recommender system that models preference ratios by fading and growing user preferences over the discrete item corpus. PreferGrow differs from existing diffusion-based recommenders in three core aspects: (1) Discrete modeling of preference ratios: PreferGrow models relative preference ratios between item pairs, rather than operating in the item representation or raw score simplex.


On Efficiency-Effectiveness Trade-off of Diffusion-based Recommenders

Neural Information Processing Systems

Diffusion models have emerged as a powerful paradigm for generative sequential recommendation, which typically generate next items to recommend guided by user interaction histories with a multi-step denoising process. However, the multistep process relies on discrete approximations, introducing discretization error that creates a trade-off between computational efficiency and recommendation effectiveness. To address this trade-off, we propose TA-Rec, a two-stage framework that achieves one-step generation by smoothing the denoising function during pretraining while alleviating trajectory deviation by aligning with user preferences during fine-tuning. Specifically, to improve the efficiency without sacrificing the recommendation performance, TA-Rec pretrains the denoising model with Temporal Consistency Regularization (TCR), enforcing the consistency between the denoising results across adjacent steps. Thus, we can smooth the denoising function to map the noise as oracle items in one step with bounded error. To further enhance effectiveness, TA-Rec introduces Adaptive Preference Alignment (APA) that aligns the denoising process with user preference adaptively based on preference pair similarity and timesteps. Extensive experiments prove that TA-Rec's two-stage objective effectively mitigates the discretization errors-induced trade-off, enhancing both efficiency and effectiveness of diffusion-based recommenders.


ITEMITEMITEMITEMA user hA user h,,,,?.Will the.Next, thYESLLM as RSPair-wise Recommendation (Click-List-wDLRMDLRMLLM as RSITEM

Neural Information Processing Systems

Integrating large language models (LLMs) into recommender systems has created new opportunities for improving recommendation quality. However, a comprehensive benchmark is needed to thoroughly evaluate and compare the recommendation capabilities of LLMs with traditional recommender systems. In this paper, we introduce RECBENCH, which systematically investigates various item representation forms (including unique identifier, text, semantic embedding, and semantic identifier) and evaluates two primary recommendation tasks, i.e., click-through rate prediction (CTR) and sequential recommendation (SeqRec). Our extensive experiments cover up to 17 large models and are conducted across five diverse datasets from fashion, news, video, books, and music domains. Our findings indicate that LLM-based recommenders outperform conventional recommenders, achieving up to a 5% AUC improvement in CTR and up to a 170% NDCG@10 improvement in SeqRec. However, these substantial performance gains come at the expense of significantly reduced inference efficiency, rendering LLMs impractical as real-time recommenders. We have released our code1 and data2 to enable other researchers to reproduce and build upon our experimental results.






A Simulation Framework for Studying Recommendation-Network Co-evolution in Social Platforms

arXiv.org Artificial Intelligence

Studying how recommendation systems reshape social networks is difficult on live platforms: confounds abound, and controlled experiments risk user harm. We present an agent-based simulator where content production, tie formation, and a graph attention network (GAT) recommender co-evolve in a closed loop. We calibrate parameters using Mastodon data and validate out-of-sample against Bluesky (4--6\% error on structural metrics; 10--15\% on held-out temporal splits). Across 18 configurations at 100 agents, we find that \emph{activation timing} affects outcomes: introducing recommendations at $t=10$ vs.\ $t=40$ decreases transitivity by 10\% while engagement differs by $<$8\%. Delaying activation increases content diversity by 9\% while reducing modularity by 4\%. Scaling experiments ($n$ up to 5,000) show the effect persists but attenuates. Jacobian analysis confirms local stability under bounded reactance parameters. We release configuration schemas and reproduction scripts.